(R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol

C28H32F3N7O — CID 146604521

About (R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol

(R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (PubChem CID 146604521) has the molecular formula C28H32F3N7O and a molecular weight of 539.61 g/mol. Its IUPAC name is (R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: (R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
• PubChem CID: 146604521
• Molecular Formula: C28H32F3N7O
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.26
• IUPAC Name: (R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
• SMILES: CCN1CCC(F)([C@H](O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
• InChI: InChI=1S/C28H32F3N7O/c1-5-37-10-8-28(31,9-11-37)26(39)18-6-7-23(32-14-18)35-27-33-15-21(30)24(36-27)19-12-20(29)25-22(13-19)38(16(2)3)17(4)34-25/h6-7,12-16,26,39H,5,8-11H2,1-4H3,(H,32,33,35,36)/t26-/m1/s1
• InChIKey: LXBDDDDHVFLHSK-AREMUKBSSA-N
• XLogP: 5.66
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (CID 146604521) is (R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol.

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

The canonical SMILES for (R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is CCN1CCC(F)([C@H](O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.

What is the InChIKey of (R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?

The InChIKey is LXBDDDDHVFLHSK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32F3N7O/c1-5-37-10-8-28(31,9-11-37)26(39)18-6-7-23(32-14-18)35-27-33-15-21(30)24(36-27)19-12-20(29)25-22(13-19)38(16(2)3)17(4)34-25/h6-7,12-16,26,39H,5,8-11H2,1-4H3,(H,32,33,35,36)/t26-/m1/s1.

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

(R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol has a molecular weight of 539.61 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-(1-ethyl-4-fluoropiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is sourced from PubChem (CID 146604521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).