N-Methyl-N-[(3R,4R)-4-methyl-3-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine - CAS 477600-74-1
Catalog: |
BB026392 |
Product Name: |
N-Methyl-N-[(3R,4R)-4-methyl-3-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
CAS: |
477600-74-1 |
Synonyms: |
N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine; N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
IUPAC Name: | N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
Description: | One of the impurities of Tofacitinib, which is a Janus kinase inhibitor and could be used against rheumatoid arthritis. |
Molecular Weight: | 245.32 |
Molecular Formula: | C13H19N5 |
Canonical SMILES: | CC1CCNCC1N(C)C2=NC=NC3=C2C=CN3 |
InChI: | InChI=1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1 |
InChI Key: | XRIARWQZLGCQDM-KOLCDFICSA-N |
Density: | 1.197 g/cm3 |
Appearance: | Solid |
MDL: | MFCD09878608 |
LogP: | 1.72090 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P201, P202, P264, P270, P281, P301+P312, P308+P313, P330, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-112592347-A | Tofacitinib intermediate related substance and application thereof | 20201214 |
CN-112159410-A | Preparation method of high-purity tofacitinib citrate | 20200930 |
CN-111995627-A | Tofacitinib citrate intermediate and preparation method and application thereof | 20200915 |
CN-111995627-B | Tofacitinib citrate intermediate and preparation method and application thereof | 20200915 |
CN-111588724-A | Use of pyrrolopyrimidine derivatives in the treatment of Janus kinase mediated diseases | 20200606 |
Complexity: | 285 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 245.16404563 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 245.16404563 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 56.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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