3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile

C29H28N6OS — CID 59387363

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(CCCc2ccccc2)(n2cccn2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C29H28N6OS/c1-28(25-18-24(20-37-25)23-13-6-11-22(17-23)19-30)29(35-16-8-15-32-35,26(36)34(2)27(31)33-28)14-7-12-21-9-4-3-5-10-21/h3-6,8-11,13,15-18,20H,7,12,14H2,1-2H3,(H2,31,33)/t28-,29?/m1/s1
InChIKeyPYVQNCOCEJSKNP-FICMROCWSA-N
MW508.65 g/mol
LogP4.90
Rot. Bonds7

About 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59387363) has the molecular formula C29H28N6OS and a molecular weight of 508.65 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59387363
Molecular FormulaC29H28N6OS
Molecular Weight508.65 g/mol
Exact Mass508.20
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(CCCc2ccccc2)(n2cccn2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C29H28N6OS/c1-28(25-18-24(20-37-25)23-13-6-11-22(17-23)19-30)29(35-16-8-15-32-35,26(36)34(2)27(31)33-28)14-7-12-21-9-4-3-5-10-21/h3-6,8-11,13,15-18,20H,7,12,14H2,1-2H3,(H2,31,33)/t28-,29?/m1/s1
InChIKeyPYVQNCOCEJSKNP-FICMROCWSA-N
XLogP4.90
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile 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 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59387363) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C(CCCc2ccccc2)(n2cccn2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is PYVQNCOCEJSKNP-FICMROCWSA-N. The full InChI is InChI=1S/C29H28N6OS/c1-28(25-18-24(20-37-25)23-13-6-11-22(17-23)19-30)29(35-16-8-15-32-35,26(36)34(2)27(31)33-28)14-7-12-21-9-4-3-5-10-21/h3-6,8-11,13,15-18,20H,7,12,14H2,1-2H3,(H2,31,33)/t28-,29?/m1/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 508.65 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-phenylpropyl)-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59387363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).