[4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

C31H36N6O — CID 153365812

IUPAC[4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCC(c3cn(C4CCCCC4)c4nc(Nc5ccccc5)ncc34)CC2)cc(C)n1
InChIInChI=1S/C31H36N6O/c1-21-17-24(18-22(2)33-21)30(38)36-15-13-23(14-16-36)28-20-37(26-11-7-4-8-12-26)29-27(28)19-32-31(35-29)34-25-9-5-3-6-10-25/h3,5-6,9-10,17-20,23,26H,4,7-8,11-16H2,1-2H3,(H,32,34,35)
InChIKeyGYMWICIHNXTXLE-UHFFFAOYSA-N
MW508.67 g/mol
LogP6.71
Rot. Bonds5

About [4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

[4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (PubChem CID 153365812) has the molecular formula C31H36N6O and a molecular weight of 508.67 g/mol. Its IUPAC name is [4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
PubChem CID153365812
Molecular FormulaC31H36N6O
Molecular Weight508.67 g/mol
Exact Mass508.30
IUPAC Name[4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCC(c3cn(C4CCCCC4)c4nc(Nc5ccccc5)ncc34)CC2)cc(C)n1
InChIInChI=1S/C31H36N6O/c1-21-17-24(18-22(2)33-21)30(38)36-15-13-23(14-16-36)28-20-37(26-11-7-4-8-12-26)29-27(28)19-32-31(35-29)34-25-9-5-3-6-10-25/h3,5-6,9-10,17-20,23,26H,4,7-8,11-16H2,1-2H3,(H,32,34,35)
InChIKeyGYMWICIHNXTXLE-UHFFFAOYSA-N
XLogP6.71
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-cyclohexyl-5-oxo-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 69230577
(3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 158049886
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 158203707
[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 146402916
(3,5-difluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 146402972
[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 146402954
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-phenylmethanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 157407879
7-cyclopentyl-5-methyl-N-(4-piperidin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 58015910
[4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane
CID 153365748
(2-anilinopyrimidin-5-yl)-(4-benzylpiperidin-1-yl)methanone
CID 72902882
tert-butyl 4-[4-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 58016017
8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 69208022

Frequently Asked Questions

What is the IUPAC name of [4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The IUPAC name of [4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (CID 153365812) is [4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.
What is the SMILES notation for [4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The canonical SMILES for [4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CCC(c3cn(C4CCCCC4)c4nc(Nc5ccccc5)ncc34)CC2)cc(C)n1.
What is the InChIKey of [4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
The InChIKey is GYMWICIHNXTXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O/c1-21-17-24(18-22(2)33-21)30(38)36-15-13-23(14-16-36)28-20-37(26-11-7-4-8-12-26)29-27(28)19-32-31(35-29)34-25-9-5-3-6-10-25/h3,5-6,9-10,17-20,23,26H,4,7-8,11-16H2,1-2H3,(H,32,34,35).
What are the key properties of [4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?
[4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone has a molecular weight of 508.67 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is sourced from PubChem (CID 153365812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).