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

C26H32N4O3 — CID 92631239

IUPAC2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN2C(=O)Cc3c(C)nc([C@H]4CCCN(C(=O)C5CCCC5)C4)nc32)cc1
InChIInChI=1S/C26H32N4O3/c1-17-22-14-23(31)30(15-18-9-11-21(33-2)12-10-18)25(22)28-24(27-17)20-8-5-13-29(16-20)26(32)19-6-3-4-7-19/h9-12,19-20H,3-8,13-16H2,1-2H3/t20-/m0/s1
InChIKeyLMIXRRMAMNSADR-FQEVSTJZSA-N
MW448.57 g/mol
LogP3.78
Rot. Bonds5

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

2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92631239) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92631239
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN2C(=O)Cc3c(C)nc([C@H]4CCCN(C(=O)C5CCCC5)C4)nc32)cc1
InChIInChI=1S/C26H32N4O3/c1-17-22-14-23(31)30(15-18-9-11-21(33-2)12-10-18)25(22)28-24(27-17)20-8-5-13-29(16-20)26(32)19-6-3-4-7-19/h9-12,19-20H,3-8,13-16H2,1-2H3/t20-/m0/s1
InChIKeyLMIXRRMAMNSADR-FQEVSTJZSA-N
XLogP3.78
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631509
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261627
2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261843
8-[(4-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-propanoylpiperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 95831252
2-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-8-[(4-methoxyphenyl)methyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92630187
7-[(4-methoxyphenyl)methyl]-4-methyl-2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261677
2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629478
7-[(4-methoxyphenyl)methyl]-4-methyl-2-[(3R)-piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124954625
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261719
2-(1-acetylpiperidin-3-yl)-7-[(2-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261789
7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631492
7-benzyl-2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261853

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92631239) is 2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1ccc(CN2C(=O)Cc3c(C)nc([C@H]4CCCN(C(=O)C5CCCC5)C4)nc32)cc1.
What is the InChIKey of 2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LMIXRRMAMNSADR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17-22-14-23(31)30(15-18-9-11-21(33-2)12-10-18)25(22)28-24(27-17)20-8-5-13-29(16-20)26(32)19-6-3-4-7-19/h9-12,19-20H,3-8,13-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 448.57 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92631239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).