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]-3-hydroxy-3-methylbutan-2-one

C28H31F2N7O2 — CID 135369246

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]-3-hydroxy-3-methylbutan-2-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]-3-hydroxy-3-methylbutan-2-one (PubChem CID 135369246) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 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]-3-hydroxy-3-methylbutan-2-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]-3-hydroxy-3-methylbutan-2-one
• PubChem CID: 135369246
• Molecular Formula: C28H31F2N7O2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.25
• 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]-3-hydroxy-3-methylbutan-2-one
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CC(=O)C(C)(C)O)C5)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C28H31F2N7O2/c1-15(2)37-16(3)32-26-19(29)10-18(11-22(26)37)25-20(30)12-31-27(35-25)34-24-7-6-17-13-36(9-8-21(17)33-24)14-23(38)28(4,5)39/h6-7,10-12,15,39H,8-9,13-14H2,1-5H3,(H,31,33,34,35)
• InChIKey: UVDSDUSOWVXFSP-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-3-hydroxy-3-methylbutan-2-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]-3-hydroxy-3-methylbutan-2-one (CID 135369246) 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]-3-hydroxy-3-methylbutan-2-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]-3-hydroxy-3-methylbutan-2-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]-3-hydroxy-3-methylbutan-2-one is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CC(=O)C(C)(C)O)C5)ncc3F)cc2n1C(C)C.

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]-3-hydroxy-3-methylbutan-2-one?

The InChIKey is UVDSDUSOWVXFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-15(2)37-16(3)32-26-19(29)10-18(11-22(26)37)25-20(30)12-31-27(35-25)34-24-7-6-17-13-36(9-8-21(17)33-24)14-23(38)28(4,5)39/h6-7,10-12,15,39H,8-9,13-14H2,1-5H3,(H,31,33,34,35).

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]-3-hydroxy-3-methylbutan-2-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]-3-hydroxy-3-methylbutan-2-one has a molecular weight of 535.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 135369246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).