N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide

C30H37Br2ClN8O3S — CID 171491253

About N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide

N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide (PubChem CID 171491253) has the molecular formula C30H37Br2ClN8O3S and a molecular weight of 785.01 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
• PubChem CID: 171491253
• Molecular Formula: C30H37Br2ClN8O3S
• Molecular Weight: 785.01 g/mol
• Exact Mass: 782.08
• IUPAC Name: N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide
• SMILES: CN1CCCN(C2CCN(c3cc(Cl)c(Nc4ncc(Br)c(Nc5cc6c(cc5NS(C)(=O)=O)CCO6)n4)cc3Br)CC2)CC1
• InChI: InChI=1S/C30H37Br2ClN8O3S/c1-39-7-3-8-40(12-11-39)20-4-9-41(10-5-20)27-16-23(33)24(15-21(27)31)36-30-34-18-22(32)29(37-30)35-25-17-28-19(6-13-44-28)14-26(25)38-45(2,42)43/h14-18,20,38H,3-13H2,1-2H3,(H2,34,35,36,37)
• InChIKey: NCIATEWNXRGQPG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.01
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide (CID 171491253) is N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide is CN1CCCN(C2CCN(c3cc(Cl)c(Nc4ncc(Br)c(Nc5cc6c(cc5NS(C)(=O)=O)CCO6)n4)cc3Br)CC2)CC1.

What is the InChIKey of N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide?

The InChIKey is NCIATEWNXRGQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Br2ClN8O3S/c1-39-7-3-8-40(12-11-39)20-4-9-41(10-5-20)27-16-23(33)24(15-21(27)31)36-30-34-18-22(32)29(37-30)35-25-17-28-19(6-13-44-28)14-26(25)38-45(2,42)43/h14-18,20,38H,3-13H2,1-2H3,(H2,34,35,36,37).

What are the key properties of N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide?

N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide has a molecular weight of 785.01 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[5-bromo-2-chloro-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]methanesulfonamide is sourced from PubChem (CID 171491253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).