3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile

C24H28N6O2 — CID 135886519

IUPAC3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESCC[C@@H]1CN(Cc2cccc(C#N)c2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C24H28N6O2/c1-2-18-14-29(13-17-5-3-4-16(10-17)11-25)15-21(18)22-27-23-20(24(31)28-22)12-26-30(23)19-6-8-32-9-7-19/h3-5,10,12,18-19,21H,2,6-9,13-15H2,1H3,(H,27,28,31)/t18-,21-/m1/s1
InChIKeyGZGBCGXDIZKDDD-WIYYLYMNSA-N
MW432.53 g/mol
LogP2.97
Rot. Bonds5

About 3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile

3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 135886519) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID135886519
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESCC[C@@H]1CN(Cc2cccc(C#N)c2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C24H28N6O2/c1-2-18-14-29(13-17-5-3-4-16(10-17)11-25)15-21(18)22-27-23-20(24(31)28-22)12-26-30(23)19-6-8-32-9-7-19/h3-5,10,12,18-19,21H,2,6-9,13-15H2,1H3,(H,27,28,31)/t18-,21-/m1/s1
InChIKeyGZGBCGXDIZKDDD-WIYYLYMNSA-N
XLogP2.97
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile (CID 135886519) is 3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile is CC[C@@H]1CN(Cc2cccc(C#N)c2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.
What is the InChIKey of 3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is GZGBCGXDIZKDDD-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-2-18-14-29(13-17-5-3-4-16(10-17)11-25)15-21(18)22-27-23-20(24(31)28-22)12-26-30(23)19-6-8-32-9-7-19/h3-5,10,12,18-19,21H,2,6-9,13-15H2,1H3,(H,27,28,31)/t18-,21-/m1/s1.
What are the key properties of 3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile?
3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 432.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 135886519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).