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

C26H32N4O3 — CID 110261719

IUPAC2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN2C(=O)Cc3c(C)nc(C4CCCN4C(=O)CC4CCCC4)nc32)cc1
InChIInChI=1S/C26H32N4O3/c1-17-21-15-24(32)30(16-19-9-11-20(33-2)12-10-19)26(21)28-25(27-17)22-8-5-13-29(22)23(31)14-18-6-3-4-7-18/h9-12,18,22H,3-8,13-16H2,1-2H3
InChIKeyAIBZPNMHDNBSLT-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.13
Rot. Bonds6

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

2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 110261719) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID110261719
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN2C(=O)Cc3c(C)nc(C4CCCN4C(=O)CC4CCCC4)nc32)cc1
InChIInChI=1S/C26H32N4O3/c1-17-21-15-24(32)30(16-19-9-11-20(33-2)12-10-19)26(21)28-25(27-17)22-8-5-13-29(22)23(31)14-18-6-3-4-7-18/h9-12,18,22H,3-8,13-16H2,1-2H3
InChIKeyAIBZPNMHDNBSLT-UHFFFAOYSA-N
XLogP4.13
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-(2-methoxyacetyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629478
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261627
7-[(4-methoxyphenyl)methyl]-4-methyl-2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261677
N-[2-[2-[7-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 110261737
8-benzyl-2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110260819
7-[(4-methoxyphenyl)methyl]-4-methyl-2-[(2S)-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92629586
7-[(3-methoxyphenyl)methyl]-4-methyl-2-(1-propanoylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261597
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631239
N-[2-[2-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 110261732
N-[2-[(2R)-2-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 92630611
N-[2-[(2R)-2-[7-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 92629514
7-[(4-fluorophenyl)methyl]-4-methyl-2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831930

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 110261719) is 2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1ccc(CN2C(=O)Cc3c(C)nc(C4CCCN4C(=O)CC4CCCC4)nc32)cc1.
What is the InChIKey of 2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is AIBZPNMHDNBSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17-21-15-24(32)30(16-19-9-11-20(33-2)12-10-19)26(21)28-25(27-17)22-8-5-13-29(22)23(31)14-18-6-3-4-7-18/h9-12,18,22H,3-8,13-16H2,1-2H3.
What are the key properties of 2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-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 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 110261719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).