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

C31H41ClN8O4S — CID 171491242

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

N-[5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-6-yl]methanesulfonamide (PubChem CID 171491242) has the molecular formula C31H41ClN8O4S and a molecular weight of 657.24 g/mol. Its IUPAC name is N-[5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-6-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-6-yl]methanesulfonamide
• PubChem CID: 171491242
• Molecular Formula: C31H41ClN8O4S
• Molecular Weight: 657.24 g/mol
• Exact Mass: 656.27
• IUPAC Name: N-[5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-6-yl]methanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cc3c(cc2NS(C)(=O)=O)OCC3)n1
• InChI: InChI=1S/C31H41ClN8O4S/c1-20-15-26(29(43-3)18-27(20)40-8-5-22(6-9-40)39-12-10-38(2)11-13-39)35-31-33-19-23(32)30(36-31)34-24-16-21-7-14-44-28(21)17-25(24)37-45(4,41)42/h15-19,22,37H,5-14H2,1-4H3,(H2,33,34,35,36)
• InChIKey: GDPBIRQCMMIMRX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.24
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-6-yl]methanesulfonamide (CID 171491242) is N-[5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-6-yl]methanesulfonamide.

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

The canonical SMILES for N-[5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-6-yl]methanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cc3c(cc2NS(C)(=O)=O)OCC3)n1.

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

The InChIKey is GDPBIRQCMMIMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN8O4S/c1-20-15-26(29(43-3)18-27(20)40-8-5-22(6-9-40)39-12-10-38(2)11-13-39)35-31-33-19-23(32)30(36-31)34-24-16-21-7-14-44-28(21)17-25(24)37-45(4,41)42/h15-19,22,37H,5-14H2,1-4H3,(H2,33,34,35,36).

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

N-[5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-6-yl]methanesulfonamide has a molecular weight of 657.24 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-6-yl]methanesulfonamide is sourced from PubChem (CID 171491242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).