2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C25H32N6O2 — CID 92629443

IUPAC2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCCN2C(=O)c2cccnc2N)nc2c1CC(=O)N2CC1CCCCC1
InChIInChI=1S/C25H32N6O2/c1-16-19-14-21(32)31(15-17-8-3-2-4-9-17)24(19)29-23(28-16)20-11-5-6-13-30(20)25(33)18-10-7-12-27-22(18)26/h7,10,12,17,20H,2-6,8-9,11,13-15H2,1H3,(H2,26,27)/t20-/m0/s1
InChIKeyYANKKBXJWWFSDZ-FQEVSTJZSA-N
MW448.57 g/mol
LogP3.60
Rot. Bonds4

About 2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92629443) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92629443
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCCN2C(=O)c2cccnc2N)nc2c1CC(=O)N2CC1CCCCC1
InChIInChI=1S/C25H32N6O2/c1-16-19-14-21(32)31(15-17-8-3-2-4-9-17)24(19)29-23(28-16)20-11-5-6-13-30(20)25(33)18-10-7-12-27-22(18)26/h7,10,12,17,20H,2-6,8-9,11,13-15H2,1H3,(H2,26,27)/t20-/m0/s1
InChIKeyYANKKBXJWWFSDZ-FQEVSTJZSA-N
XLogP3.60
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(cyclopropylmethyl)-2-[1-(2-methoxy-3-methylbenzoyl)piperidin-2-yl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110260699
7-(cyclohexylmethyl)-4-methyl-2-[1-(2-propan-2-yloxyacetyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261664
8-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(pyridine-4-carbonyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 95838071
8-(cyclohexylmethyl)-4-methyl-2-[(2R)-1-(1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630934
8-(cyclohexylmethyl)-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630536
8-(cyclopropylmethyl)-2-[1-(3-methoxybenzoyl)piperidin-2-yl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110260734
4-methyl-7-(2-phenylethyl)-2-[(2S)-1-(1H-pyrazole-5-carbonyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95840103
[(2S)-2-[8-(cyclopropylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 92622534
4-methyl-7-(2-phenylethyl)-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831954
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261627
7-(cyclopropylmethyl)-4-methyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261661
7-(cyclopropylmethyl)-4-methyl-2-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629452

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92629443) is 2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@@H]2CCCCN2C(=O)c2cccnc2N)nc2c1CC(=O)N2CC1CCCCC1.
What is the InChIKey of 2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YANKKBXJWWFSDZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16-19-14-21(32)31(15-17-8-3-2-4-9-17)24(19)29-23(28-16)20-11-5-6-13-30(20)25(33)18-10-7-12-27-22(18)26/h7,10,12,17,20H,2-6,8-9,11,13-15H2,1H3,(H2,26,27)/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 448.57 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-aminopyridine-3-carbonyl)piperidin-2-yl]-7-(cyclohexylmethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92629443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).