1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one

C27H29F2N7O — CID 159719958

About 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one

1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one (PubChem CID 159719958) has the molecular formula C27H29F2N7O and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one
• PubChem CID: 159719958
• Molecular Formula: C27H29F2N7O
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.24
• IUPAC Name: 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one
• SMILES: CCCC(=O)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
• InChI: InChI=1S/C27H29F2N7O/c1-5-6-24(37)35-10-9-21-17(14-35)7-8-23(32-21)33-27-30-13-20(29)25(34-27)18-11-19(28)26-22(12-18)36(15(2)3)16(4)31-26/h7-8,11-13,15H,5-6,9-10,14H2,1-4H3,(H,30,32,33,34)
• InChIKey: KAJPQHTVGUBVIQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one?

The IUPAC name of 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one (CID 159719958) is 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one.

What is the SMILES notation for 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one?

The canonical SMILES for 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one is CCCC(=O)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1.

What is the InChIKey of 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one?

The InChIKey is KAJPQHTVGUBVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O/c1-5-6-24(37)35-10-9-21-17(14-35)7-8-23(32-21)33-27-30-13-20(29)25(34-27)18-11-19(28)26-22(12-18)36(15(2)3)16(4)31-26/h7-8,11-13,15H,5-6,9-10,14H2,1-4H3,(H,30,32,33,34).

What are the key properties of 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one?

1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one has a molecular weight of 505.57 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]butan-1-one is sourced from PubChem (CID 159719958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).