2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide

C26H34ClN7O2S — CID 70957817

IUPAC2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide
SMILESCN1CCC(N(C)c2ccc(Nc3ncc(Cl)c(N(C)c4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIInChI=1S/C26H34ClN7O2S/c1-31(2)37(35,36)24-9-7-6-8-23(24)34(5)25-22(27)18-28-26(30-25)29-19-10-12-20(13-11-19)33(4)21-14-16-32(3)17-15-21/h6-13,18,21H,14-17H2,1-5H3,(H,28,29,30)
InChIKeyIYRSFNAAVDYHES-UHFFFAOYSA-N
MW544.13 g/mol
LogP4.42
Rot. Bonds8

About 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide

2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 70957817) has the molecular formula C26H34ClN7O2S and a molecular weight of 544.13 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide
PubChem CID70957817
Molecular FormulaC26H34ClN7O2S
Molecular Weight544.13 g/mol
Exact Mass543.22
IUPAC Name2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide
SMILESCN1CCC(N(C)c2ccc(Nc3ncc(Cl)c(N(C)c4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIInChI=1S/C26H34ClN7O2S/c1-31(2)37(35,36)24-9-7-6-8-23(24)34(5)25-22(27)18-28-26(30-25)29-19-10-12-20(13-11-19)33(4)21-14-16-32(3)17-15-21/h6-13,18,21H,14-17H2,1-5H3,(H,28,29,30)
InChIKeyIYRSFNAAVDYHES-UHFFFAOYSA-N
XLogP4.42
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.13
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide (CID 70957817) is 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide is CN1CCC(N(C)c2ccc(Nc3ncc(Cl)c(N(C)c4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.
What is the InChIKey of 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IYRSFNAAVDYHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O2S/c1-31(2)37(35,36)24-9-7-6-8-23(24)34(5)25-22(27)18-28-26(30-25)29-19-10-12-20(13-11-19)33(4)21-14-16-32(3)17-15-21/h6-13,18,21H,14-17H2,1-5H3,(H,28,29,30).
What are the key properties of 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide?
2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 544.13 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]-methylamino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 70957817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).