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

C35H45FN10O4S — CID 171491234

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

N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide (PubChem CID 171491234) has the molecular formula C35H45FN10O4S and a molecular weight of 720.88 g/mol. Its IUPAC name is N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 171491234
• Molecular Formula: C35H45FN10O4S
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.33
• IUPAC Name: N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(F)c(Nc2cc3c(cc2N(C)S(C)(=O)=O)CCO3)n1
• InChI: InChI=1S/C35H45FN10O4S/c1-42-11-13-45(14-12-42)25-6-9-46(10-7-25)30-19-33(49-4)29(17-26(30)24-20-38-43(2)22-24)40-35-37-21-27(36)34(41-35)39-28-18-32-23(8-15-50-32)16-31(28)44(3)51(5,47)48/h16-22,25H,6-15H2,1-5H3,(H2,37,39,40,41)
• InChIKey: JQZAQVDHRDMDLE-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 133.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.88
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide (CID 171491234) is N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(F)c(Nc2cc3c(cc2N(C)S(C)(=O)=O)CCO3)n1.

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

The InChIKey is JQZAQVDHRDMDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN10O4S/c1-42-11-13-45(14-12-42)25-6-9-46(10-7-25)30-19-33(49-4)29(17-26(30)24-20-38-43(2)22-24)40-35-37-21-27(36)34(41-35)39-28-18-32-23(8-15-50-32)16-31(28)44(3)51(5,47)48/h16-22,25H,6-15H2,1-5H3,(H2,37,39,40,41).

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

N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide has a molecular weight of 720.88 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 171491234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).