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

C31H40ClFN8O4S — CID 171491266

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

N-[6-[[2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide (PubChem CID 171491266) has the molecular formula C31H40ClFN8O4S and a molecular weight of 675.23 g/mol. Its IUPAC name is N-[6-[[2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 171491266
• Molecular Formula: C31H40ClFN8O4S
• Molecular Weight: 675.23 g/mol
• Exact Mass: 674.26
• IUPAC Name: N-[6-[[2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(F)c(Nc2cc3c(cc2N(C)S(C)(=O)=O)CCO3)n1
• InChI: InChI=1S/C31H40ClFN8O4S/c1-38-10-12-40(13-11-38)21-5-8-41(9-6-21)26-18-29(44-3)25(16-22(26)32)36-31-34-19-23(33)30(37-31)35-24-17-28-20(7-14-45-28)15-27(24)39(2)46(4,42)43/h15-19,21H,5-14H2,1-4H3,(H2,34,35,36,37)
• InChIKey: XIFBDKKJLDQHBM-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.23
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[6-[[2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide (CID 171491266) is N-[6-[[2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[6-[[2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(F)c(Nc2cc3c(cc2N(C)S(C)(=O)=O)CCO3)n1.

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

The InChIKey is XIFBDKKJLDQHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClFN8O4S/c1-38-10-12-40(13-11-38)21-5-8-41(9-6-21)26-18-29(44-3)25(16-22(26)32)36-31-34-19-23(33)30(37-31)35-24-17-28-20(7-14-45-28)15-27(24)39(2)46(4,42)43/h15-19,21H,5-14H2,1-4H3,(H2,34,35,36,37).

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

N-[6-[[2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide has a molecular weight of 675.23 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 171491266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).