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

C26H28F2N8O — CID 118860127

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

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 118860127) has the molecular formula C26H28F2N8O and a molecular weight of 506.56 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)-3-(methylamino)pyrrolidin-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)-3-(methylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 118860127
• Molecular Formula: C26H28F2N8O
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.24
• IUPAC Name: [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
• SMILES: CN[C@H]1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)C1
• InChI: InChI=1S/C26H28F2N8O/c1-14(2)36-15(3)32-24-19(27)9-17(10-21(24)36)23-20(28)12-31-26(34-23)33-22-6-5-16(11-30-22)25(37)35-8-7-18(13-35)29-4/h5-6,9-12,14,18,29H,7-8,13H2,1-4H3,(H,30,31,33,34)/t18-/m0/s1
• InChIKey: BHWGMXXHTVSHQS-SFHVURJKSA-N
• XLogP: 4.23
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
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)-3-(methylamino)pyrrolidin-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)-3-(methylamino)pyrrolidin-1-yl]methanone (CID 118860127) is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-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)-3-(methylamino)pyrrolidin-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)-3-(methylamino)pyrrolidin-1-yl]methanone is CN[C@H]1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)C1.

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)-3-(methylamino)pyrrolidin-1-yl]methanone?

The InChIKey is BHWGMXXHTVSHQS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28F2N8O/c1-14(2)36-15(3)32-24-19(27)9-17(10-21(24)36)23-20(28)12-31-26(34-23)33-22-6-5-16(11-30-22)25(37)35-8-7-18(13-35)29-4/h5-6,9-12,14,18,29H,7-8,13H2,1-4H3,(H,30,31,33,34)/t18-/m0/s1.

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)-3-(methylamino)pyrrolidin-1-yl]methanone?

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 506.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 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)-3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118860127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).