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

C22H20N6O — CID 56646215

IUPAC4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)ccc1N1CCCC1
InChIInChI=1S/C22H20N6O/c23-14-17-13-16(5-8-20(17)28-11-1-2-12-28)19-9-10-25-22(27-19)26-18-6-3-15(4-7-18)21(24)29/h3-10,13H,1-2,11-12H2,(H2,24,29)(H,25,26,27)
InChIKeyKLBVVXUNATZXRZ-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.46
Rot. Bonds5

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

4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 56646215) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID56646215
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)ccc1N1CCCC1
InChIInChI=1S/C22H20N6O/c23-14-17-13-16(5-8-20(17)28-11-1-2-12-28)19-9-10-25-22(27-19)26-18-6-3-15(4-7-18)21(24)29/h3-10,13H,1-2,11-12H2,(H2,24,29)(H,25,26,27)
InChIKeyKLBVVXUNATZXRZ-UHFFFAOYSA-N
XLogP3.46
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

Bafetinib
CID 11387605
US8962609, Dmx-14
CID 56646218
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 44563111
2-[(2,4-dimethylphenyl)amino]-7-methyl-7,8-dihydroquinazolin-5(6H)-one
CID 4917731
Cgp-53716
CID 9864718
4-Pyrimidinecarboxamide,2-amino-6-(3-cyanophenyl)-n-(2-pyridinylmethyl)-
CID 11427490
Type II inhibitor, 2
CID 11518032
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
2-{[2-(Phenylamino)pyrimidin-4-yl]amino}benzamide
CID 23647253
5-(2-Amino-pyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-carboxamide
CID 24809764
3-({4-[(2-Methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138018

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide (CID 56646215) is 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide is N#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)ccc1N1CCCC1.
What is the InChIKey of 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is KLBVVXUNATZXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c23-14-17-13-16(5-8-20(17)28-11-1-2-12-28)19-9-10-25-22(27-19)26-18-6-3-15(4-7-18)21(24)29/h3-10,13H,1-2,11-12H2,(H2,24,29)(H,25,26,27).
What are the key properties of 4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide?
4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 384.44 g/mol, XLogP of 3.46, 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]benzamide is sourced from PubChem (CID 56646215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).