N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C57H64F7N17 — CID 130196932

About N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 130196932) has the molecular formula C57H64F7N17 and a molecular weight of 1120.24 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• PubChem CID: 130196932
• Molecular Formula: C57H64F7N17
• Molecular Weight: 1120.24 g/mol
• Exact Mass: 1119.54
• IUPAC Name: N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)Cc4nc(Nc6ccc7c(n6)CCN(CCN6CCN(C)CC6)C7)nc(-c6cc(F)c7nc(C)n(C(C)(C)C)c7c6)c4F)C5)ncc3F)cc2n1CC(F)(F)F
• InChI: InChI=1S/C57H64F7N17/c1-33-66-52-39(58)24-37(26-45(52)80(33)32-57(62,63)64)50-41(60)28-65-54(73-50)71-47-10-8-35-29-78(14-12-42(35)68-47)21-18-76(7)31-44-49(61)51(38-25-40(59)53-46(27-38)81(34(2)67-53)56(3,4)5)74-55(70-44)72-48-11-9-36-30-79(15-13-43(36)69-48)23-22-77-19-16-75(6)17-20-77/h8-11,24-28H,12-23,29-32H2,1-7H3,(H,65,68,71,73)(H,69,70,72,74)
• InChIKey: QDHVIWJLDSSJKX-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 153.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.24
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The IUPAC name of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 130196932) is N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

What is the SMILES notation for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The canonical SMILES for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)Cc4nc(Nc6ccc7c(n6)CCN(CCN6CCN(C)CC6)C7)nc(-c6cc(F)c7nc(C)n(C(C)(C)C)c7c6)c4F)C5)ncc3F)cc2n1CC(F)(F)F.

What is the InChIKey of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The InChIKey is QDHVIWJLDSSJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64F7N17/c1-33-66-52-39(58)24-37(26-45(52)80(33)32-57(62,63)64)50-41(60)28-65-54(73-50)71-47-10-8-35-29-78(14-12-42(35)68-47)21-18-76(7)31-44-49(61)51(38-25-40(59)53-46(27-38)81(34(2)67-53)56(3,4)5)74-55(70-44)72-48-11-9-36-30-79(15-13-43(36)69-48)23-22-77-19-16-75(6)17-20-77/h8-11,24-28H,12-23,29-32H2,1-7H3,(H,65,68,71,73)(H,69,70,72,74).

What are the key properties of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 1120.24 g/mol, XLogP of 9.16, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-6-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]pyrimidin-2-yl]-6-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 130196932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).