2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile

C20H20N6O — CID 161060908

IUPAC2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile
SMILESCC(=O)[C@@H]1CCC[C@H](Nc2ncc(C#N)c(-c3c[nH]c4ncccc34)n2)C1
InChIInChI=1S/C20H20N6O/c1-12(27)13-4-2-5-15(8-13)25-20-24-10-14(9-21)18(26-20)17-11-23-19-16(17)6-3-7-22-19/h3,6-7,10-11,13,15H,2,4-5,8H2,1H3,(H,22,23)(H,24,25,26)/t13-,15+/m1/s1
InChIKeyWYRZINMDGYWJIE-HIFRSBDPSA-N
MW360.42 g/mol
LogP3.45
Rot. Bonds4

About 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile

2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile (PubChem CID 161060908) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile
PubChem CID161060908
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile
SMILESCC(=O)[C@@H]1CCC[C@H](Nc2ncc(C#N)c(-c3c[nH]c4ncccc34)n2)C1
InChIInChI=1S/C20H20N6O/c1-12(27)13-4-2-5-15(8-13)25-20-24-10-14(9-21)18(26-20)17-11-23-19-16(17)6-3-7-22-19/h3,6-7,10-11,13,15H,2,4-5,8H2,1H3,(H,22,23)(H,24,25,26)/t13-,15+/m1/s1
InChIKeyWYRZINMDGYWJIE-HIFRSBDPSA-N
XLogP3.45
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 57388412
N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
CID 91938062
4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide
CID 11682758
(4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 122542085
(2S)-N-[(1S,3R)-3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 129306302
(E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118026099
cyclohexanol;2-(methylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 143709743
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
CID 123245935
5-ethynyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 162667587
2-(cyclooctylamino)-4-phenylpyrimidine-5-carbonitrile
CID 158219239
2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414418

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile (CID 161060908) is 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile is CC(=O)[C@@H]1CCC[C@H](Nc2ncc(C#N)c(-c3c[nH]c4ncccc34)n2)C1.
What is the InChIKey of 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is WYRZINMDGYWJIE-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H20N6O/c1-12(27)13-4-2-5-15(8-13)25-20-24-10-14(9-21)18(26-20)17-11-23-19-16(17)6-3-7-22-19/h3,6-7,10-11,13,15H,2,4-5,8H2,1H3,(H,22,23)(H,24,25,26)/t13-,15+/m1/s1.
What are the key properties of 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile?
2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 360.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 161060908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).