[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone

C28H32F2N8O — CID 118860125

About [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone (PubChem CID 118860125) has the molecular formula C28H32F2N8O and a molecular weight of 534.62 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone
• PubChem CID: 118860125
• Molecular Formula: C28H32F2N8O
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5C[C@@H](C)N(C)[C@@H](C)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C28H32F2N8O/c1-15(2)38-18(5)33-26-21(29)9-20(10-23(26)38)25-22(30)12-32-28(35-25)34-24-8-7-19(11-31-24)27(39)37-13-16(3)36(6)17(4)14-37/h7-12,15-17H,13-14H2,1-6H3,(H,31,32,34,35)/t16-,17+
• InChIKey: DSCOGAAOYMRMPL-CALCHBBNSA-N
• XLogP: 4.96
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone (CID 118860125) is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone.

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

The canonical SMILES for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5C[C@@H](C)N(C)[C@@H](C)C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone?

The InChIKey is DSCOGAAOYMRMPL-CALCHBBNSA-N. The full InChI is InChI=1S/C28H32F2N8O/c1-15(2)38-18(5)33-26-21(29)9-20(10-23(26)38)25-22(30)12-32-28(35-25)34-24-8-7-19(11-31-24)27(39)37-13-16(3)36(6)17(4)14-37/h7-12,15-17H,13-14H2,1-6H3,(H,31,32,34,35)/t16-,17+.

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

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone has a molecular weight of 534.62 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 118860125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).