6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H25N5O — CID 135566501

IUPAC6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)n1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
InChIInChI=1S/C20H25N5O/c1-13(2)25-19-16(9-21-25)20(26)23-18(22-19)17-12-24(10-14(17)3)11-15-7-5-4-6-8-15/h4-9,13-14,17H,10-12H2,1-3H3,(H,22,23,26)/t14-,17-/m1/s1
InChIKeyPUGMRQMXTZPAIZ-RHSMWYFYSA-N
MW351.45 g/mol
LogP2.94
Rot. Bonds4

About 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135566501) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135566501
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)n1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
InChIInChI=1S/C20H25N5O/c1-13(2)25-19-16(9-21-25)20(26)23-18(22-19)17-12-24(10-14(17)3)11-15-7-5-4-6-8-15/h4-9,13-14,17H,10-12H2,1-3H3,(H,22,23,26)/t14-,17-/m1/s1
InChIKeyPUGMRQMXTZPAIZ-RHSMWYFYSA-N
XLogP2.94
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135566501) is 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)n1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21.
What is the InChIKey of 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PUGMRQMXTZPAIZ-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-13(2)25-19-16(9-21-25)20(26)23-18(22-19)17-12-24(10-14(17)3)11-15-7-5-4-6-8-15/h4-9,13-14,17H,10-12H2,1-3H3,(H,22,23,26)/t14-,17-/m1/s1.
What are the key properties of 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 351.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135566501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).