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

C28H35Cl3N8O3S — CID 165395106

About N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 165395106) has the molecular formula C28H35Cl3N8O3S and a molecular weight of 670.07 g/mol. Its IUPAC name is N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 165395106
• Molecular Formula: C28H35Cl3N8O3S
• Molecular Weight: 670.07 g/mol
• Exact Mass: 668.16
• IUPAC Name: N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2cc(Cl)ccc2NS(C)(=O)=O)n1
• InChI: InChI=1S/C28H35Cl3N8O3S/c1-37-10-12-38(13-11-37)19-6-8-39(9-7-19)25-16-26(42-2)24(15-20(25)30)34-28-32-17-21(31)27(35-28)33-23-14-18(29)4-5-22(23)36-43(3,40)41/h4-5,14-17,19,36H,6-13H2,1-3H3,(H2,32,33,34,35)
• InChIKey: DHPWZPDXODXBAN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.07
LogP ≤ 5	5.52
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-methylpiperazin-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-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 165395106) is N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(N2CCC(N3CCN(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-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The InChIKey is DHPWZPDXODXBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl3N8O3S/c1-37-10-12-38(13-11-37)19-6-8-39(9-7-19)25-16-26(42-2)24(15-20(25)30)34-28-32-17-21(31)27(35-28)33-23-14-18(29)4-5-22(23)36-43(3,40)41/h4-5,14-17,19,36H,6-13H2,1-3H3,(H2,32,33,34,35).

What are the key properties of N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 670.07 g/mol, XLogP of 5.52, 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-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 165395106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).