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

C26H27F3N6O2 — CID 146603969

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

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-fluorooxan-4-yl)methanol (PubChem CID 146603969) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 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]-(4-fluorooxan-4-yl)methanol.

Molecular Properties

• Compound Name: [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-fluorooxan-4-yl)methanol
• PubChem CID: 146603969
• Molecular Formula: C26H27F3N6O2
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.21
• IUPAC Name: [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-fluorooxan-4-yl)methanol
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)C5(F)CCOCC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C26H27F3N6O2/c1-14(2)35-15(3)32-23-18(27)10-17(11-20(23)35)22-19(28)13-31-25(34-22)33-21-5-4-16(12-30-21)24(36)26(29)6-8-37-9-7-26/h4-5,10-14,24,36H,6-9H2,1-3H3,(H,30,31,33,34)
• InChIKey: MSBYCRYTOTYCRC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	5.35
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]-(4-fluorooxan-4-yl)methanol?

The IUPAC name of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-fluorooxan-4-yl)methanol (CID 146603969) is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-fluorooxan-4-yl)methanol.

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]-(4-fluorooxan-4-yl)methanol?

The canonical SMILES for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-fluorooxan-4-yl)methanol is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)C5(F)CCOCC5)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]-(4-fluorooxan-4-yl)methanol?

The InChIKey is MSBYCRYTOTYCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-14(2)35-15(3)32-23-18(27)10-17(11-20(23)35)22-19(28)13-31-25(34-22)33-21-5-4-16(12-30-21)24(36)26(29)6-8-37-9-7-26/h4-5,10-14,24,36H,6-9H2,1-3H3,(H,30,31,33,34).

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]-(4-fluorooxan-4-yl)methanol?

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-fluorooxan-4-yl)methanol has a molecular weight of 512.54 g/mol, XLogP of 5.35, 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]-(4-fluorooxan-4-yl)methanol is sourced from PubChem (CID 146603969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).