2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile

C23H26N6O2 — CID 135873828

IUPAC2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile
SMILESC[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC[C@@H](Oc2ccccc2C#N)C1
InChIInChI=1S/C23H26N6O2/c1-15(28-11-10-18(14-28)31-20-9-5-2-6-16(20)12-24)21-26-22-19(23(30)27-21)13-25-29(22)17-7-3-4-8-17/h2,5-6,9,13,15,17-18H,3-4,7-8,10-11,14H2,1H3,(H,26,27,30)/t15-,18-/m1/s1
InChIKeyXVWLCTVDVAVMEU-CRAIPNDOSA-N
MW418.50 g/mol
LogP3.32
Rot. Bonds5

About 2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile

2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 135873828) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile
PubChem CID135873828
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile
SMILESC[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC[C@@H](Oc2ccccc2C#N)C1
InChIInChI=1S/C23H26N6O2/c1-15(28-11-10-18(14-28)31-20-9-5-2-6-16(20)12-24)21-26-22-19(23(30)27-21)13-25-29(22)17-7-3-4-8-17/h2,5-6,9,13,15,17-18H,3-4,7-8,10-11,14H2,1H3,(H,26,27,30)/t15-,18-/m1/s1
InChIKeyXVWLCTVDVAVMEU-CRAIPNDOSA-N
XLogP3.32
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile (CID 135873828) is 2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile is C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC[C@@H](Oc2ccccc2C#N)C1.
What is the InChIKey of 2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is XVWLCTVDVAVMEU-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-15(28-11-10-18(14-28)31-20-9-5-2-6-16(20)12-24)21-26-22-19(23(30)27-21)13-25-29(22)17-7-3-4-8-17/h2,5-6,9,13,15,17-18H,3-4,7-8,10-11,14H2,1H3,(H,26,27,30)/t15-,18-/m1/s1.
What are the key properties of 2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile?
2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 418.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 135873828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).