N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C29H37Cl3N8O3S — CID 165395090

About N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 165395090) has the molecular formula C29H37Cl3N8O3S and a molecular weight of 684.09 g/mol. Its IUPAC name is N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 165395090
• Molecular Formula: C29H37Cl3N8O3S
• Molecular Weight: 684.09 g/mol
• Exact Mass: 682.18
• IUPAC Name: N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2cc(Cl)ccc2NS(C)(=O)=O)n1
• InChI: InChI=1S/C29H37Cl3N8O3S/c1-38-9-4-10-39(14-13-38)20-7-11-40(12-8-20)26-17-27(43-2)25(16-21(26)31)35-29-33-18-22(32)28(36-29)34-24-15-19(30)5-6-23(24)37-44(3,41)42/h5-6,15-18,20,37H,4,7-14H2,1-3H3,(H2,33,34,35,36)
• InChIKey: SGKSWXBOYPMNSC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.09
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 165395090) is N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(N2CCC(N3CCCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2cc(Cl)ccc2NS(C)(=O)=O)n1.

What is the InChIKey of N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The InChIKey is SGKSWXBOYPMNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl3N8O3S/c1-38-9-4-10-39(14-13-38)20-7-11-40(12-8-20)26-17-27(43-2)25(16-21(26)31)35-29-33-18-22(32)28(36-29)34-24-15-19(30)5-6-23(24)37-44(3,41)42/h5-6,15-18,20,37H,4,7-14H2,1-3H3,(H2,33,34,35,36).

What are the key properties of N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 684.09 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 165395090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).