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

C27H34N4O2 — CID 110261843

IUPAC2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C2CCCN(C(=O)C3CCCC3)C2)nc2c1CC(=O)N2CCCc1ccccc1
InChIInChI=1S/C27H34N4O2/c1-19-23-17-24(32)31(16-7-11-20-9-3-2-4-10-20)26(23)29-25(28-19)22-14-8-15-30(18-22)27(33)21-12-5-6-13-21/h2-4,9-10,21-22H,5-8,11-18H2,1H3
InChIKeyIXZXEMHVIVTDRG-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.20
Rot. Bonds6

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

2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 110261843) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID110261843
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C2CCCN(C(=O)C3CCCC3)C2)nc2c1CC(=O)N2CCCc1ccccc1
InChIInChI=1S/C27H34N4O2/c1-19-23-17-24(32)31(16-7-11-20-9-3-2-4-10-20)26(23)29-25(28-19)22-14-8-15-30(18-22)27(33)21-12-5-6-13-21/h2-4,9-10,21-22H,5-8,11-18H2,1H3
InChIKeyIXZXEMHVIVTDRG-UHFFFAOYSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631501
2-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249600
2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-4-methyl-8-(2-phenylethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 124949455
4-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631569
2-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249596
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631239
2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-methyl-8-(3-phenylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629265
2-[1-(3-chloropropanoyl)piperidin-4-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 175656040
3-[(3R)-3-[4-methyl-7-oxo-8-(3-phenylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]propanamide
CID 92630139
4-methyl-2-[(2S)-1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831940
4-methyl-2-[1-(3-methylbutanoyl)piperidin-2-yl]-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261581
7-benzyl-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631494

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 110261843) is 2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(C2CCCN(C(=O)C3CCCC3)C2)nc2c1CC(=O)N2CCCc1ccccc1.
What is the InChIKey of 2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is IXZXEMHVIVTDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-19-23-17-24(32)31(16-7-11-20-9-3-2-4-10-20)26(23)29-25(28-19)22-14-8-15-30(18-22)27(33)21-12-5-6-13-21/h2-4,9-10,21-22H,5-8,11-18H2,1H3.
What are the key properties of 2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 446.60 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 110261843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).