N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-3-indolyl)-2-pyrimidinamine - CAS 1421372-94-2
Catalog: |
BB009306 |
Product Name: |
N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-3-indolyl)-2-pyrimidinamine |
CAS: |
1421372-94-2 |
Synonyms: |
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-3-indolyl)-2-pyrimidinamine; N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine |
IUPAC Name: | N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine |
Description: | N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)-2-pyrimidinamine functions as a reagent in the synthesis of dihydropyrroloquinoline derivatives with anticancer activity as EGFR modulator to inhibit L858R/T790M. |
Molecular Weight: | 393.37 |
Molecular Formula: | C20H16FN5O3 |
Canonical SMILES: | CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)F)[N+](=O)[O-] |
InChI: | InChI=1S/C20H16FN5O3/c1-25-11-13(12-5-3-4-6-17(12)25)15-7-8-22-20(23-15)24-16-10-18(26(27)28)14(21)9-19(16)29-2/h3-11H,1-2H3,(H,22,23,24) |
InChI Key: | SZTYQQYYIMVETL-UHFFFAOYSA-N |
Appearance: | Powder |
MDL: | MFCD28167946 |
LogP: | 5.03100 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112684026-A | Method for detecting purity of oxitinib intermediate | 20201204 |
CN-111362924-A | Deuterated pyrimidine derivatives and uses thereof | 20200421 |
CN-111362924-B | Deuterated pyrimidine derivatives and uses thereof | 20200421 |
CN-113354622-A | P-phenylenediamine LSD1 inhibitor and preparation method thereof | 20200306 |
WO-2021175079-A1 | P-phenylenediamine lsd1 inhibitor and preparation method therefor | 20200306 |
Complexity: | 579 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 393.12371755 |
Formal Charge: | 0 |
Heavy Atom Count: | 29 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 393.12371755 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 97.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.7 |
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