6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide

C23H24FN9O — CID 145030386

IUPAC6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NC2CCCCC2)c1.N#Cc1cc(F)c(N)nc1-c1c[nH]c2ncncc12
InChIInChI=1S/C12H7FN6.C11H17N3O/c13-9-1-6(2-14)10(19-11(9)15)7-4-17-12-8(7)3-16-5-18-12;1-14-7-10(12-8-14)11(15)13-9-5-3-2-4-6-9/h1,3-5H,(H2,15,19)(H,16,17,18);7-9H,2-6H2,1H3,(H,13,15)
InChIKeySYDMPZPPIFIPHA-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.10
Rot. Bonds3

About 6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide

6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide (PubChem CID 145030386) has the molecular formula C23H24FN9O and a molecular weight of 461.51 g/mol. Its IUPAC name is 6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide
PubChem CID145030386
Molecular FormulaC23H24FN9O
Molecular Weight461.51 g/mol
Exact Mass461.21
IUPAC Name6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NC2CCCCC2)c1.N#Cc1cc(F)c(N)nc1-c1c[nH]c2ncncc12
InChIInChI=1S/C12H7FN6.C11H17N3O/c13-9-1-6(2-14)10(19-11(9)15)7-4-17-12-8(7)3-16-5-18-12;1-14-7-10(12-8-14)11(15)13-9-5-3-2-4-6-9/h1,3-5H,(H2,15,19)(H,16,17,18);7-9H,2-6H2,1H3,(H,13,15)
InChIKeySYDMPZPPIFIPHA-UHFFFAOYSA-N
XLogP3.10
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide
CID 145012804
[5-cyano-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[(1-methylimidazole-4-carbonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]indol-1-yl] thiohypoiodite
CID 146509711
(3S)-N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide
CID 149433107
(3R)-N-[(1S,3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide
CID 57388490
3-[[5-cyano-3-fluoro-4-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134322409
2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1-methylimidazol-4-yl)-2-oxoethyl]cyclohexyl]methyl]pyridine-3-carbonitrile;1-[(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
CID 161006823
N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 130402586
N-[(3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 155476917
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide
CID 107972234
1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea
CID 130402577
N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-methylimidazole-4-carboxamide
CID 122138262
N-[(1R)-3-[[5-cyano-3-fluoro-6-(7-fluoro-5-methyl-1H-indol-3-yl)-2-pyridinyl]amino]cyclohexyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 145012966

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide?
The IUPAC name of 6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide (CID 145030386) is 6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide.
What is the SMILES notation for 6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide?
The canonical SMILES for 6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NC2CCCCC2)c1.N#Cc1cc(F)c(N)nc1-c1c[nH]c2ncncc12.
What is the InChIKey of 6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide?
The InChIKey is SYDMPZPPIFIPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN6.C11H17N3O/c13-9-1-6(2-14)10(19-11(9)15)7-4-17-12-8(7)3-16-5-18-12;1-14-7-10(12-8-14)11(15)13-9-5-3-2-4-6-9/h1,3-5H,(H2,15,19)(H,16,17,18);7-9H,2-6H2,1H3,(H,13,15).
What are the key properties of 6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide?
6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridine-3-carbonitrile;N-cyclohexyl-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 145030386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).