4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide

C25H32N6O2 — CID 135873818

IUPAC4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide
SMILESC[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCC(c2ccc(C(=O)N(C)C)cc2)C1
InChIInChI=1S/C25H32N6O2/c1-16(22-27-23-21(24(32)28-22)14-26-31(23)20-6-4-5-7-20)30-13-12-19(15-30)17-8-10-18(11-9-17)25(33)29(2)3/h8-11,14,16,19-20H,4-7,12-13,15H2,1-3H3,(H,27,28,32)/t16-,19?/m1/s1
InChIKeyTWNQBWLGAFAMIT-VTBWFHPJSA-N
MW448.57 g/mol
LogP3.49
Rot. Bonds5

About 4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide

4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide (PubChem CID 135873818) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide
PubChem CID135873818
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide
SMILESC[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCC(c2ccc(C(=O)N(C)C)cc2)C1
InChIInChI=1S/C25H32N6O2/c1-16(22-27-23-21(24(32)28-22)14-26-31(23)20-6-4-5-7-20)30-13-12-19(15-30)17-8-10-18(11-9-17)25(33)29(2)3/h8-11,14,16,19-20H,4-7,12-13,15H2,1-3H3,(H,27,28,32)/t16-,19?/m1/s1
InChIKeyTWNQBWLGAFAMIT-VTBWFHPJSA-N
XLogP3.49
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide (CID 135873818) is 4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide is C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCC(c2ccc(C(=O)N(C)C)cc2)C1.
What is the InChIKey of 4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide?
The InChIKey is TWNQBWLGAFAMIT-VTBWFHPJSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16(22-27-23-21(24(32)28-22)14-26-31(23)20-6-4-5-7-20)30-13-12-19(15-30)17-8-10-18(11-9-17)25(33)29(2)3/h8-11,14,16,19-20H,4-7,12-13,15H2,1-3H3,(H,27,28,32)/t16-,19?/m1/s1.
What are the key properties of 4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide?
4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide has a molecular weight of 448.57 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 135873818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).