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

C29H37BrCl2N8O3S — CID 170547372

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

N-[2-[[5-bromo-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-chlorophenyl]methanesulfonamide (PubChem CID 170547372) has the molecular formula C29H37BrCl2N8O3S and a molecular weight of 728.55 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-bromo-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-chlorophenyl]methanesulfonamide
• PubChem CID: 170547372
• Molecular Formula: C29H37BrCl2N8O3S
• Molecular Weight: 728.55 g/mol
• Exact Mass: 726.13
• IUPAC Name: N-[2-[[5-bromo-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-chlorophenyl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Br)c(Nc2cc(Cl)ccc2NS(C)(=O)=O)n1
• InChI: InChI=1S/C29H37BrCl2N8O3S/c1-38-9-4-10-39(14-13-38)20-7-11-40(12-8-20)26-17-27(43-2)25(16-22(26)32)35-29-33-18-21(30)28(36-29)34-24-15-19(31)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: RWPBMSOJRRLFLS-UHFFFAOYSA-N
• XLogP: 6.02
• 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	728.55
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[[5-bromo-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-chlorophenyl]methanesulfonamide (CID 170547372) is N-[2-[[5-bromo-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-chlorophenyl]methanesulfonamide.

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

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

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

The InChIKey is RWPBMSOJRRLFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrCl2N8O3S/c1-38-9-4-10-39(14-13-38)20-7-11-40(12-8-20)26-17-27(43-2)25(16-22(26)32)35-29-33-18-21(30)28(36-29)34-24-15-19(31)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-[2-[[5-bromo-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-chlorophenyl]methanesulfonamide?

N-[2-[[5-bromo-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-chlorophenyl]methanesulfonamide has a molecular weight of 728.55 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-bromo-2-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 170547372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).