N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide

C22H23Cl2N5O4S — CID 25073795

IUPACN-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
SMILESCOc1cc(Nc2ncc(Cl)c(Nc3ccc(NS(=O)(=O)C4CC4)cc3C)n2)cc(Cl)c1OC
InChIInChI=1S/C22H23Cl2N5O4S/c1-12-8-13(29-34(30,31)15-5-6-15)4-7-18(12)27-21-17(24)11-25-22(28-21)26-14-9-16(23)20(33-3)19(10-14)32-2/h4,7-11,15,29H,5-6H2,1-3H3,(H2,25,26,27,28)
InChIKeyKJQMISZXXCKARO-UHFFFAOYSA-N
MW524.43 g/mol
LogP5.50
Rot. Bonds9

About N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide

N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide (PubChem CID 25073795) has the molecular formula C22H23Cl2N5O4S and a molecular weight of 524.43 g/mol. Its IUPAC name is N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
PubChem CID25073795
Molecular FormulaC22H23Cl2N5O4S
Molecular Weight524.43 g/mol
Exact Mass523.08
IUPAC NameN-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
SMILESCOc1cc(Nc2ncc(Cl)c(Nc3ccc(NS(=O)(=O)C4CC4)cc3C)n2)cc(Cl)c1OC
InChIInChI=1S/C22H23Cl2N5O4S/c1-12-8-13(29-34(30,31)15-5-6-15)4-7-18(12)27-21-17(24)11-25-22(28-21)26-14-9-16(23)20(33-3)19(10-14)32-2/h4,7-11,15,29H,5-6H2,1-3H3,(H2,25,26,27,28)
InChIKeyKJQMISZXXCKARO-UHFFFAOYSA-N
XLogP5.50
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.43
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide 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 N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide (CID 25073795) is N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide is COc1cc(Nc2ncc(Cl)c(Nc3ccc(NS(=O)(=O)C4CC4)cc3C)n2)cc(Cl)c1OC.
What is the InChIKey of N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
The InChIKey is KJQMISZXXCKARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O4S/c1-12-8-13(29-34(30,31)15-5-6-15)4-7-18(12)27-21-17(24)11-25-22(28-21)26-14-9-16(23)20(33-3)19(10-14)32-2/h4,7-11,15,29H,5-6H2,1-3H3,(H2,25,26,27,28).
What are the key properties of N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide?
N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide has a molecular weight of 524.43 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide is sourced from PubChem (CID 25073795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).