N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C30H36Cl2N10O3S — CID 170547382

About N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 170547382) has the molecular formula C30H36Cl2N10O3S and a molecular weight of 687.66 g/mol. Its IUPAC name is N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 170547382
• Molecular Formula: C30H36Cl2N10O3S
• Molecular Weight: 687.66 g/mol
• Exact Mass: 686.21
• IUPAC Name: N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1
• InChI: InChI=1S/C30H36Cl2N10O3S/c1-40-12-14-41(15-13-40)19-6-10-42(11-7-19)25-17-26(45-2)24(16-20(25)31)37-30-35-18-21(32)29(38-30)36-23-5-4-22-27(34-9-8-33-22)28(23)39-46(3,43)44/h4-5,8-9,16-19,39H,6-7,10-15H2,1-3H3,(H2,35,36,37,38)
• InChIKey: LNYKLCZVOZJDCS-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 140.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.66
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 170547382) is N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2NS(C)(=O)=O)n1.

What is the InChIKey of N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The InChIKey is LNYKLCZVOZJDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N10O3S/c1-40-12-14-41(15-13-40)19-6-10-42(11-7-19)25-17-26(45-2)24(16-20(25)31)37-30-35-18-21(32)29(38-30)36-23-5-4-22-27(34-9-8-33-22)28(23)39-46(3,43)44/h4-5,8-9,16-19,39H,6-7,10-15H2,1-3H3,(H2,35,36,37,38).

What are the key properties of N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 687.66 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 170547382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).