1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one

C29H34F2N8O — CID 146604132

About 1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one

1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one (PubChem CID 146604132) has the molecular formula C29H34F2N8O and a molecular weight of 548.64 g/mol. Its IUPAC name is 1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one
• PubChem CID: 146604132
• Molecular Formula: C29H34F2N8O
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.28
• IUPAC Name: 1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one
• SMILES: CCN1CCC(=O)N(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
• InChI: InChI=1S/C29H34F2N8O/c1-6-37-10-9-26(40)38(12-11-37)18(4)20-7-8-25(32-15-20)35-29-33-16-23(31)27(36-29)21-13-22(30)28-24(14-21)39(17(2)3)19(5)34-28/h7-8,13-18H,6,9-12H2,1-5H3,(H,32,33,35,36)
• InChIKey: RZLBVEVXFFCDNB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one?

The IUPAC name of 1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one (CID 146604132) is 1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one.

What is the SMILES notation for 1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one?

The canonical SMILES for 1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one is CCN1CCC(=O)N(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.

What is the InChIKey of 1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one?

The InChIKey is RZLBVEVXFFCDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O/c1-6-37-10-9-26(40)38(12-11-37)18(4)20-7-8-25(32-15-20)35-29-33-16-23(31)27(36-29)21-13-22(30)28-24(14-21)39(17(2)3)19(5)34-28/h7-8,13-18H,6,9-12H2,1-5H3,(H,32,33,35,36).

What are the key properties of 1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one?

1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one has a molecular weight of 548.64 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 146604132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).