N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide

C33H43ClN8O4S — CID 171491241

About N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide

N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide (PubChem CID 171491241) has the molecular formula C33H43ClN8O4S and a molecular weight of 683.28 g/mol. Its IUPAC name is N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 171491241
• Molecular Formula: C33H43ClN8O4S
• Molecular Weight: 683.28 g/mol
• Exact Mass: 682.28
• IUPAC Name: N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
• SMILES: C=Cc1cc(Nc2ncc(Cl)c(Nc3cc4c(cc3N(C)S(C)(=O)=O)CCO4)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C33H43ClN8O4S/c1-6-22-17-27(31(45-4)20-28(22)42-10-7-24(8-11-42)41-14-12-39(2)13-15-41)37-33-35-21-25(34)32(38-33)36-26-19-30-23(9-16-46-30)18-29(26)40(3)47(5,43)44/h6,17-21,24H,1,7-16H2,2-5H3,(H2,35,36,37,38)
• InChIKey: HNJYOYJBNVLRQO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.28
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide (CID 171491241) is N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide is C=Cc1cc(Nc2ncc(Cl)c(Nc3cc4c(cc3N(C)S(C)(=O)=O)CCO4)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide?

The InChIKey is HNJYOYJBNVLRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN8O4S/c1-6-22-17-27(31(45-4)20-28(22)42-10-7-24(8-11-42)41-14-12-39(2)13-15-41)37-33-35-21-25(34)32(38-33)36-26-19-30-23(9-16-46-30)18-29(26)40(3)47(5,43)44/h6,17-21,24H,1,7-16H2,2-5H3,(H2,35,36,37,38).

What are the key properties of N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide?

N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide has a molecular weight of 683.28 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-chloro-2-[5-ethenyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 171491241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).