N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H24ClF3N6O2 — CID 71183714

IUPACN-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)CCN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3)cc1
InChIInChI=1S/C29H24ClF3N6O2/c1-34-26(40)17-5-7-21(8-6-17)37-28-35-15-19-16-39(12-11-24(19)38-28)25-14-22(9-10-23(25)30)36-27(41)18-3-2-4-20(13-18)29(31,32)33/h2-10,13-15H,11-12,16H2,1H3,(H,34,40)(H,36,41)(H,35,37,38)
InChIKeyKFKOANBFFZCCOA-UHFFFAOYSA-N
MW581.00 g/mol
LogP6.07
Rot. Bonds6

About N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 71183714) has the molecular formula C29H24ClF3N6O2 and a molecular weight of 581.00 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID71183714
Molecular FormulaC29H24ClF3N6O2
Molecular Weight581.00 g/mol
Exact Mass580.16
IUPAC NameN-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)CCN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3)cc1
InChIInChI=1S/C29H24ClF3N6O2/c1-34-26(40)17-5-7-21(8-6-17)37-28-35-15-19-16-39(12-11-24(19)38-28)25-14-22(9-10-23(25)30)36-27(41)18-3-2-4-20(13-18)29(31,32)33/h2-10,13-15H,11-12,16H2,1H3,(H,34,40)(H,36,41)(H,35,37,38)
InChIKeyKFKOANBFFZCCOA-UHFFFAOYSA-N
XLogP6.07
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
2,4-Bisanilinopyrimidine, 10
CID 44139710
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
Unii-zsa4DW7ldj
CID 53354771
Type II inhibitor, 2
CID 11518032
Jnk-IN-2
CID 57340680
5-(2-Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide
CID 58829329
Bisanilinopyrimidine, 9b
CID 70702149
4-[[4-[[3-(~{tert}-Butylsulfonylamino)-4-Chloranyl-Phenyl]amino]-5-Methyl-Pyrimidin-2-Yl]amino]-2-Fluoranyl-~{n}-(1-Methylpiperidin-4-Yl)benzamide
CID 118889467
(2S,4R)-1-Acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 118948181
3-(2-aminoquinazolin-6-yl)-4-chloro-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11683692
N-(4-chloro-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086102

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 71183714) is N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is CNC(=O)c1ccc(Nc2ncc3c(n2)CCN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3)cc1.
What is the InChIKey of N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KFKOANBFFZCCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N6O2/c1-34-26(40)17-5-7-21(8-6-17)37-28-35-15-19-16-39(12-11-24(19)38-28)25-14-22(9-10-23(25)30)36-27(41)18-3-2-4-20(13-18)29(31,32)33/h2-10,13-15H,11-12,16H2,1H3,(H,34,40)(H,36,41)(H,35,37,38).
What are the key properties of N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 581.00 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71183714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).