[2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C58H65F4N17OS — CID 130196731

About [2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 130196731) has the molecular formula C58H65F4N17OS and a molecular weight of 1124.33 g/mol. Its IUPAC name is [2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

• Compound Name: [2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
• PubChem CID: 130196731
• Molecular Formula: C58H65F4N17OS
• Molecular Weight: 1124.33 g/mol
• Exact Mass: 1123.52
• IUPAC Name: [2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCS(C)(=O)=NC#N)C5)nc(CN(C)CCN4CCc5nc(Nc6ncc(F)c(-c7cc(F)c8nc(C)n(C9CCC(C)CC9)c8c7)n6)ccc5C4)c3F)cc2n1C(C)C
• InChI: InChI=1S/C58H65F4N17OS/c1-33(2)78-35(4)66-55-43(60)25-40(27-48(55)78)54-52(62)47(70-58(74-54)72-51-15-11-38-30-77(19-17-46(38)69-51)22-23-81(7,80)65-32-63)31-75(6)20-21-76-18-16-45-37(29-76)10-14-50(68-45)71-57-64-28-44(61)53(73-57)39-24-42(59)56-49(26-39)79(36(5)67-56)41-12-8-34(3)9-13-41/h10-11,14-15,24-28,33-34,41H,8-9,12-13,16-23,29-31H2,1-7H3,(H,64,68,71,73)(H,69,70,72,74)
• InChIKey: NBBHPRDYBVHCMQ-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 199.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.33
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?

The IUPAC name of [2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 130196731) is [2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

What is the SMILES notation for [2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?

The canonical SMILES for [2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCS(C)(=O)=NC#N)C5)nc(CN(C)CCN4CCc5nc(Nc6ncc(F)c(-c7cc(F)c8nc(C)n(C9CCC(C)CC9)c8c7)n6)ccc5C4)c3F)cc2n1C(C)C.

What is the InChIKey of [2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?

The InChIKey is NBBHPRDYBVHCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65F4N17OS/c1-33(2)78-35(4)66-55-43(60)25-40(27-48(55)78)54-52(62)47(70-58(74-54)72-51-15-11-38-30-77(19-17-46(38)69-51)22-23-81(7,80)65-32-63)31-75(6)20-21-76-18-16-45-37(29-76)10-14-50(68-45)71-57-64-28-44(61)53(73-57)39-24-42(59)56-49(26-39)79(36(5)67-56)41-12-8-34(3)9-13-41/h10-11,14-15,24-28,33-34,41H,8-9,12-13,16-23,29-31H2,1-7H3,(H,64,68,71,73)(H,69,70,72,74).

What are the key properties of [2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?

[2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 1124.33 g/mol, XLogP of 10.51, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 130196731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).