[(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone

C30H33N5O — CID 42189833

About [(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone

[(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 42189833) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is [(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
• PubChem CID: 42189833
• Molecular Formula: C30H33N5O
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.27
• IUPAC Name: [(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
• SMILES: Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@@H](c4nc(C)ncc4Cc4ccccc4)C3)cc2)n1
• InChI: InChI=1S/C30H33N5O/c1-21-16-22(2)35(33-21)19-25-11-13-26(14-12-25)30(36)34-15-7-10-27(20-34)29-28(18-31-23(3)32-29)17-24-8-5-4-6-9-24/h4-6,8-9,11-14,16,18,27H,7,10,15,17,19-20H2,1-3H3/t27-/m1/s1
• InChIKey: LEDVNRHKSPOOEV-HHHXNRCGSA-N
• XLogP: 5.26
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?

The IUPAC name of [(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone (CID 42189833) is [(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone.

What is the SMILES notation for [(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?

The canonical SMILES for [(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone is Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@@H](c4nc(C)ncc4Cc4ccccc4)C3)cc2)n1.

What is the InChIKey of [(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?

The InChIKey is LEDVNRHKSPOOEV-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H33N5O/c1-21-16-22(2)35(33-21)19-25-11-13-26(14-12-25)30(36)34-15-7-10-27(20-34)29-28(18-31-23(3)32-29)17-24-8-5-4-6-9-24/h4-6,8-9,11-14,16,18,27H,7,10,15,17,19-20H2,1-3H3/t27-/m1/s1.

What are the key properties of [(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone?

[(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 479.63 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 42189833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).