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

C₂₆H₃₀F₂N₈O — CID 118859763

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

[(2R)-1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-yl]methanol (PubChem CID 118859763) has the molecular formula C₂₆H₃₀F₂N₈O and a molecular weight of 508.58 g/mol. Its IUPAC name is [(2R)-1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2R)-1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-yl]methanol
• PubChem CID: 118859763
• Molecular Formula: C₂₆H₃₀F₂N₈O
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.25
• IUPAC Name: [(2R)-1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-yl]methanol
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCNC[C@@H]5CO)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C26H30F2N8O/c1-15(2)36-16(3)32-25-20(27)8-18(9-22(25)36)24-21(28)12-31-26(34-24)33-23-5-4-17(10-30-23)13-35-7-6-29-11-19(35)14-37/h4-5,8-10,12,15,19,29,37H,6-7,11,13-14H2,1-3H3,(H,30,31,33,34)/t19-/m1/s1
• InChIKey: RJHFYEDOGUYFDQ-LJQANCHMSA-N
• XLogP: 3.57
• TPSA: 104.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-yl]methanol (CID 118859763) is [(2R)-1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-yl]methanol.

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

The canonical SMILES for [(2R)-1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-yl]methanol is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCNC[C@@H]5CO)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is RJHFYEDOGUYFDQ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30F2N8O/c1-15(2)36-16(3)32-25-20(27)8-18(9-22(25)36)24-21(28)12-31-26(34-24)33-23-5-4-17(10-30-23)13-35-7-6-29-11-19(35)14-37/h4-5,8-10,12,15,19,29,37H,6-7,11,13-14H2,1-3H3,(H,30,31,33,34)/t19-/m1/s1.

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

[(2R)-1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-yl]methanol has a molecular weight of 508.58 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-2-yl]methanol is sourced from PubChem (CID 118859763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118859763 — identifiers, structure, computed properties (public domain)

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