2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C25H30ClN7O4S — CID 59737723

IUPAC2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIInChI=1S/C25H30ClN7O4S/c1-31(2)38(35,36)22-8-6-5-7-19(22)28-23-18(26)16-27-25(30-23)29-20-15-17(9-10-21(20)37-4)24(34)33-13-11-32(3)12-14-33/h5-10,15-16H,11-14H2,1-4H3,(H2,27,28,29,30)
InChIKeyUMZIXFODWUODHX-UHFFFAOYSA-N
MW560.08 g/mol
LogP3.26
Rot. Bonds8

About 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 59737723) has the molecular formula C25H30ClN7O4S and a molecular weight of 560.08 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID59737723
Molecular FormulaC25H30ClN7O4S
Molecular Weight560.08 g/mol
Exact Mass559.18
IUPAC Name2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIInChI=1S/C25H30ClN7O4S/c1-31(2)38(35,36)22-8-6-5-7-19(22)28-23-18(26)16-27-25(30-23)29-20-15-17(9-10-21(20)37-4)24(34)33-13-11-32(3)12-14-33/h5-10,15-16H,11-14H2,1-4H3,(H2,27,28,29,30)
InChIKeyUMZIXFODWUODHX-UHFFFAOYSA-N
XLogP3.26
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.08
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide 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 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 59737723) is 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is COc1ccc(C(=O)N2CCN(C)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UMZIXFODWUODHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O4S/c1-31(2)38(35,36)22-8-6-5-7-19(22)28-23-18(26)16-27-25(30-23)29-20-15-17(9-10-21(20)37-4)24(34)33-13-11-32(3)12-14-33/h5-10,15-16H,11-14H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 560.08 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 59737723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).