6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol

C25H26F2N6O2 — CID 145006665

About 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol

6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol (PubChem CID 145006665) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol.

Molecular Properties

• Compound Name: 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol
• PubChem CID: 145006665
• Molecular Formula: C25H26F2N6O2
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.21
• IUPAC Name: 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(C5CCC(O)CO5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C25H26F2N6O2/c1-13(2)33-14(3)30-24-18(26)8-16(9-20(24)33)23-19(27)11-29-25(32-23)31-22-7-4-15(10-28-22)21-6-5-17(34)12-35-21/h4,7-11,13,17,21,34H,5-6,12H2,1-3H3,(H,28,29,31,32)
• InChIKey: ZBYWZXQFAFHRTJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol?

The IUPAC name of 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol (CID 145006665) is 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol.

What is the SMILES notation for 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol?

The canonical SMILES for 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C5CCC(O)CO5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol?

The InChIKey is ZBYWZXQFAFHRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-13(2)33-14(3)30-24-18(26)8-16(9-20(24)33)23-19(27)11-29-25(32-23)31-22-7-4-15(10-28-22)21-6-5-17(34)12-35-21/h4,7-11,13,17,21,34H,5-6,12H2,1-3H3,(H,28,29,31,32).

What are the key properties of 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol?

6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol has a molecular weight of 480.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol is sourced from PubChem (CID 145006665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).