1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one

C31H36F2N8O — CID 130196897

About 1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one

1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one (PubChem CID 130196897) has the molecular formula C31H36F2N8O and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one.

Molecular Properties

• Compound Name: 1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one
• PubChem CID: 130196897
• Molecular Formula: C31H36F2N8O
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.30
• IUPAC Name: 1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN4CCC(=O)CC4)C5)ncc3F)cc2n1C(C)(C)C
• InChI: InChI=1S/C31H36F2N8O/c1-19-35-29-23(32)15-21(16-26(29)41(19)31(2,3)4)28-24(33)17-34-30(38-28)37-27-6-5-20-18-40(12-9-25(20)36-27)14-13-39-10-7-22(42)8-11-39/h5-6,15-17H,7-14,18H2,1-4H3,(H,34,36,37,38)
• InChIKey: GADYEUONYGPMBD-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one?

The IUPAC name of 1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one (CID 130196897) is 1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one.

What is the SMILES notation for 1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one?

The canonical SMILES for 1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN4CCC(=O)CC4)C5)ncc3F)cc2n1C(C)(C)C.

What is the InChIKey of 1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one?

The InChIKey is GADYEUONYGPMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O/c1-19-35-29-23(32)15-21(16-26(29)41(19)31(2,3)4)28-24(33)17-34-30(38-28)37-27-6-5-20-18-40(12-9-25(20)36-27)14-13-39-10-7-22(42)8-11-39/h5-6,15-17H,7-14,18H2,1-4H3,(H,34,36,37,38).

What are the key properties of 1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one?

1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one has a molecular weight of 574.68 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-one is sourced from PubChem (CID 130196897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).