1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol

C₁₉H₂₉N₇O — CID 95896424

About 1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol

1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol (PubChem CID 95896424) has the molecular formula C₁₉H₂₉N₇O and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
• PubChem CID: 95896424
• Molecular Formula: C₁₉H₂₉N₇O
• Molecular Weight: 371.49 g/mol
• Exact Mass: 371.24
• IUPAC Name: 1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
• SMILES: Cc1cc(N2CCC[C@@H](c3nnc(CN4CCC(O)CC4)n3C)C2)ncn1
• InChI: InChI=1S/C19H29N7O/c1-14-10-17(21-13-20-14)26-7-3-4-15(11-26)19-23-22-18(24(19)2)12-25-8-5-16(27)6-9-25/h10,13,15-16,27H,3-9,11-12H2,1-2H3/t15-/m1/s1
• InChIKey: PLMIEPNPJOCSBM-OAHLLOKOSA-N
• XLogP: 1.25
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.49
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?

The IUPAC name of 1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol (CID 95896424) is 1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol.

What is the SMILES notation for 1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?

The canonical SMILES for 1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol is Cc1cc(N2CCC[C@@H](c3nnc(CN4CCC(O)CC4)n3C)C2)ncn1.

What is the InChIKey of 1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?

The InChIKey is PLMIEPNPJOCSBM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29N7O/c1-14-10-17(21-13-20-14)26-7-3-4-15(11-26)19-23-22-18(24(19)2)12-25-8-5-16(27)6-9-25/h10,13,15-16,27H,3-9,11-12H2,1-2H3/t15-/m1/s1.

What are the key properties of 1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?

1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol has a molecular weight of 371.49 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-methyl-5-[(3R)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 95896424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 95896424 — identifiers, structure, computed properties (public domain)

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