1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea

C31H34ClN7O5S — CID 11388178

IUPAC1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea
SMILESCOc1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1NC(=O)N(CCNc1cc(C)nc2ccc(Cl)cc12)S(C)(=O)=O
InChIInChI=1S/C31H34ClN7O5S/c1-21-18-27(24-20-23(32)8-10-25(24)35-21)33-12-13-39(45(3,42)43)31(41)36-26-9-7-22(19-28(26)44-2)30(40)38-16-14-37(15-17-38)29-6-4-5-11-34-29/h4-11,18-20H,12-17H2,1-3H3,(H,33,35)(H,36,41)
InChIKeyHDTYOVGBFAFCRQ-UHFFFAOYSA-N
MW652.18 g/mol
LogP4.47
Rot. Bonds9

About 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea

1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea (PubChem CID 11388178) has the molecular formula C31H34ClN7O5S and a molecular weight of 652.18 g/mol. Its IUPAC name is 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea.

Molecular Properties

Compound Name1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea
PubChem CID11388178
Molecular FormulaC31H34ClN7O5S
Molecular Weight652.18 g/mol
Exact Mass651.20
IUPAC Name1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea
SMILESCOc1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1NC(=O)N(CCNc1cc(C)nc2ccc(Cl)cc12)S(C)(=O)=O
InChIInChI=1S/C31H34ClN7O5S/c1-21-18-27(24-20-23(32)8-10-25(24)35-21)33-12-13-39(45(3,42)43)31(41)36-26-9-7-22(19-28(26)44-2)30(40)38-16-14-37(15-17-38)29-6-4-5-11-34-29/h4-11,18-20H,12-17H2,1-3H3,(H,33,35)(H,36,41)
InChIKeyHDTYOVGBFAFCRQ-UHFFFAOYSA-N
XLogP4.47
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.18
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea 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

5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 10142203
5-chloro-N-(5-chloropyridin-2-yl)-3-methoxy-2-(4-(2-oxopiperidin-1-yl)benzamido)benzamide
CID 10185995
[4-[[5-Chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 58539212
[3-Methoxy-4-[[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 90001028
US20250127800, Example 1
CID 169717267
US20250127800, Example 3
CID 169929103
US20250127800, Example 4
CID 169929106
4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 24941252
[1-(4-Chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 122174498
1-[2-[(6-Chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-1-methylsulfonylurea
CID 11181678
3-(3-Chloro-phenyl)-1-(1-methanesulfonyl-piperidin-4-yl)-7-methoxy-1H-pyrimido[5,4-c]quinoline-2,4-dione
CID 44187421
4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46204072

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea?
The IUPAC name of 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea (CID 11388178) is 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea.
What is the SMILES notation for 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea?
The canonical SMILES for 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea is COc1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1NC(=O)N(CCNc1cc(C)nc2ccc(Cl)cc12)S(C)(=O)=O.
What is the InChIKey of 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea?
The InChIKey is HDTYOVGBFAFCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O5S/c1-21-18-27(24-20-23(32)8-10-25(24)35-21)33-12-13-39(45(3,42)43)31(41)36-26-9-7-22(19-28(26)44-2)30(40)38-16-14-37(15-17-38)29-6-4-5-11-34-29/h4-11,18-20H,12-17H2,1-3H3,(H,33,35)(H,36,41).
What are the key properties of 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea?
1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea has a molecular weight of 652.18 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-3-[2-methoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-1-methylsulfonylurea is sourced from PubChem (CID 11388178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).