4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide

C23H22N6O — CID 56645633

IUPAC4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1
InChIInChI=1S/C23H22N6O/c1-15-12-17(22(25)30)4-6-19(15)27-23-26-9-8-20(28-23)16-5-7-21(18(13-16)14-24)29-10-2-3-11-29/h4-9,12-13H,2-3,10-11H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyYCRIAEHEZQPJPG-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.77
Rot. Bonds5

About 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide

4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide (PubChem CID 56645633) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide.

Molecular Properties

Compound Name4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide
PubChem CID56645633
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1
InChIInChI=1S/C23H22N6O/c1-15-12-17(22(25)30)4-6-19(15)27-23-26-9-8-20(28-23)16-5-7-21(18(13-16)14-24)29-10-2-3-11-29/h4-9,12-13H,2-3,10-11H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyYCRIAEHEZQPJPG-UHFFFAOYSA-N
XLogP3.77
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide 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 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide?
The IUPAC name of 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide (CID 56645633) is 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide.
What is the SMILES notation for 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide?
The canonical SMILES for 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1.
What is the InChIKey of 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide?
The InChIKey is YCRIAEHEZQPJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-15-12-17(22(25)30)4-6-19(15)27-23-26-9-8-20(28-23)16-5-7-21(18(13-16)14-24)29-10-2-3-11-29/h4-9,12-13H,2-3,10-11H2,1H3,(H2,25,30)(H,26,27,28).
What are the key properties of 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide?
4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide has a molecular weight of 398.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-3-methylbenzamide is sourced from PubChem (CID 56645633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).