1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol

C25H27F2N7O — CID 118859726

About 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol

1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol (PubChem CID 118859726) has the molecular formula C25H27F2N7O and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
• PubChem CID: 118859726
• Molecular Formula: C25H27F2N7O
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.22
• IUPAC Name: 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C25H27F2N7O/c1-14(2)34-15(3)30-24-19(26)10-16(11-21(24)34)23-20(27)13-29-25(32-23)31-22-5-4-17(12-28-22)33-8-6-18(35)7-9-33/h4-5,10-14,18,35H,6-9H2,1-3H3,(H,28,29,31,32)
• InChIKey: LXHPPYJFBRPTJH-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol (CID 118859726) is 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol.

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

The canonical SMILES for 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(O)CC5)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is LXHPPYJFBRPTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O/c1-14(2)34-15(3)30-24-19(26)10-16(11-21(24)34)23-20(27)13-29-25(32-23)31-22-5-4-17(12-28-22)33-8-6-18(35)7-9-33/h4-5,10-14,18,35H,6-9H2,1-3H3,(H,28,29,31,32).

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

1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol has a molecular weight of 479.54 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 118859726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).