4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile

C23H25ClN6O — CID 159363082

IUPAC4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile
SMILESCC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)CC1CCCCC1
InChIInChI=1S/C23H25ClN6O/c1-23(2,19(31)8-14-6-4-3-5-7-14)30-22-28-11-15(10-25)20(29-22)18-13-27-21-17(18)9-16(24)12-26-21/h9,11-14H,3-8H2,1-2H3,(H,26,27)(H,28,29,30)
InChIKeyAWOFNHOAMZRDQH-UHFFFAOYSA-N
MW436.95 g/mol
LogP5.27
Rot. Bonds6

About 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile

4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 159363082) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile
PubChem CID159363082
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile
SMILESCC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)CC1CCCCC1
InChIInChI=1S/C23H25ClN6O/c1-23(2,19(31)8-14-6-4-3-5-7-14)30-22-28-11-15(10-25)20(29-22)18-13-27-21-17(18)9-16(24)12-26-21/h9,11-14H,3-8H2,1-2H3,(H,26,27)(H,28,29,30)
InChIKeyAWOFNHOAMZRDQH-UHFFFAOYSA-N
XLogP5.27
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.95
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile
CID 158656508
2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid
CID 59414427
cyclohexanol;2-(methylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 143709743
2-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 90160825
2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020323
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
4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 143709881
2-[[1-[(2S)-2-amino-3-cyanopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 90160876
2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid
CID 123876845
2-[[(1S,3R)-3-acetylcyclohexyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile
CID 161060908
2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020428
2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414441

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile (CID 159363082) is 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile is CC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)CC1CCCCC1.
What is the InChIKey of 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is AWOFNHOAMZRDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-23(2,19(31)8-14-6-4-3-5-7-14)30-22-28-11-15(10-25)20(29-22)18-13-27-21-17(18)9-16(24)12-26-21/h9,11-14H,3-8H2,1-2H3,(H,26,27)(H,28,29,30).
What are the key properties of 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile?
4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 436.95 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159363082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).