1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H29N5O — CID 135860086

IUPAC1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1
InChIInChI=1S/C23H29N5O/c1-15-6-5-7-17(10-15)13-27-12-16(2)20(14-27)21-25-22-19(23(29)26-21)11-24-28(22)18-8-3-4-9-18/h5-7,10-11,16,18,20H,3-4,8-9,12-14H2,1-2H3,(H,25,26,29)/t16-,20-/m1/s1
InChIKeyGYKSGQMBFSLYGY-OXQOHEQNSA-N
MW391.52 g/mol
LogP3.78
Rot. Bonds4

About 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135860086) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135860086
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1
InChIInChI=1S/C23H29N5O/c1-15-6-5-7-17(10-15)13-27-12-16(2)20(14-27)21-25-22-19(23(29)26-21)11-24-28(22)18-8-3-4-9-18/h5-7,10-11,16,18,20H,3-4,8-9,12-14H2,1-2H3,(H,25,26,29)/t16-,20-/m1/s1
InChIKeyGYKSGQMBFSLYGY-OXQOHEQNSA-N
XLogP3.78
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135860086) is 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1.
What is the InChIKey of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GYKSGQMBFSLYGY-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H29N5O/c1-15-6-5-7-17(10-15)13-27-12-16(2)20(14-27)21-25-22-19(23(29)26-21)11-24-28(22)18-8-3-4-9-18/h5-7,10-11,16,18,20H,3-4,8-9,12-14H2,1-2H3,(H,25,26,29)/t16-,20-/m1/s1.
What are the key properties of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 391.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135860086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).