2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C19H22FN9 — CID 168773076

IUPAC2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N[C@@H]2CCN(C)C[C@@H]2F)nc2[nH]cc(-c3ccn4nccc4n3)c12
InChIInChI=1S/C19H22FN9/c1-21-17-16-11(13-5-8-29-15(24-13)3-6-23-29)9-22-18(16)27-19(26-17)25-14-4-7-28(2)10-12(14)20/h3,5-6,8-9,12,14H,4,7,10H2,1-2H3,(H3,21,22,25,26,27)/t12-,14+/m0/s1
InChIKeyXQMIHERRNDHUSK-GXTWGEPZSA-N
MW395.45 g/mol
LogP2.16
Rot. Bonds4

About 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 168773076) has the molecular formula C19H22FN9 and a molecular weight of 395.45 g/mol. Its IUPAC name is 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID168773076
Molecular FormulaC19H22FN9
Molecular Weight395.45 g/mol
Exact Mass395.20
IUPAC Name2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(N[C@@H]2CCN(C)C[C@@H]2F)nc2[nH]cc(-c3ccn4nccc4n3)c12
InChIInChI=1S/C19H22FN9/c1-21-17-16-11(13-5-8-29-15(24-13)3-6-23-29)9-22-18(16)27-19(26-17)25-14-4-7-28(2)10-12(14)20/h3,5-6,8-9,12,14H,4,7,10H2,1-2H3,(H3,21,22,25,26,27)/t12-,14+/m0/s1
InChIKeyXQMIHERRNDHUSK-GXTWGEPZSA-N
XLogP2.16
TPSA99.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 168773661
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-yl-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 168773818
2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733970
2-N-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733966
2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551651
2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551011
N-(3-methylcyclobutyl)-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 175893243
[4-[(5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 168773560
[1-methyl-3-[(5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]cyclobutyl]-pyrrolidin-1-ylmethanone
CID 168772673
2-N-[(3S,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-N-methyl-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551735
N-[1-methyl-3-[(5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]cyclobutyl]propanamide
CID 168772395
2-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551219

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 168773076) is 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CNc1nc(N[C@@H]2CCN(C)C[C@@H]2F)nc2[nH]cc(-c3ccn4nccc4n3)c12.
What is the InChIKey of 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is XQMIHERRNDHUSK-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H22FN9/c1-21-17-16-11(13-5-8-29-15(24-13)3-6-23-29)9-22-18(16)27-19(26-17)25-14-4-7-28(2)10-12(14)20/h3,5-6,8-9,12,14H,4,7,10H2,1-2H3,(H3,21,22,25,26,27)/t12-,14+/m0/s1.
What are the key properties of 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 395.45 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrazolo[1,5-a]pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 168773076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).