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

C21H27N5O — CID 135860085

IUPAC6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)Cn1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
InChIInChI=1S/C21H27N5O/c1-14(2)10-26-20-17(9-22-26)21(27)24-19(23-20)18-13-25(11-15(18)3)12-16-7-5-4-6-8-16/h4-9,14-15,18H,10-13H2,1-3H3,(H,23,24,27)/t15-,18-/m1/s1
InChIKeyVWYPSWDBTYIGDI-CRAIPNDOSA-N
MW365.48 g/mol
LogP3.01
Rot. Bonds5

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

6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135860085) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135860085
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)Cn1ncc2c(=O)[nH]c([C@@H]3CN(Cc4ccccc4)C[C@H]3C)nc21
InChIInChI=1S/C21H27N5O/c1-14(2)10-26-20-17(9-22-26)21(27)24-19(23-20)18-13-25(11-15(18)3)12-16-7-5-4-6-8-16/h4-9,14-15,18H,10-13H2,1-3H3,(H,23,24,27)/t15-,18-/m1/s1
InChIKeyVWYPSWDBTYIGDI-CRAIPNDOSA-N
XLogP3.01
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.01
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-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135860085) is 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)Cn1ncc2c(=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-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VWYPSWDBTYIGDI-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H27N5O/c1-14(2)10-26-20-17(9-22-26)21(27)24-19(23-20)18-13-25(11-15(18)3)12-16-7-5-4-6-8-16/h4-9,14-15,18H,10-13H2,1-3H3,(H,23,24,27)/t15-,18-/m1/s1.
What are the key properties of 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 365.48 g/mol, XLogP of 3.01, 5 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-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135860085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).