3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one

C26H31N5O — CID 92616543

About 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one

3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one (PubChem CID 92616543) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one
• PubChem CID: 92616543
• Molecular Formula: C26H31N5O
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.25
• IUPAC Name: 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one
• SMILES: Cc1nc(N)nc(C)c1CCC(=O)N1CCC[C@H](c2ccc(Cc3ccccc3)cn2)C1
• InChI: InChI=1S/C26H31N5O/c1-18-23(19(2)30-26(27)29-18)11-13-25(32)31-14-6-9-22(17-31)24-12-10-21(16-28-24)15-20-7-4-3-5-8-20/h3-5,7-8,10,12,16,22H,6,9,11,13-15,17H2,1-2H3,(H2,27,29,30)/t22-/m0/s1
• InChIKey: JQWICSLWGSLKQA-QFIPXVFZSA-N
• XLogP: 4.00
• TPSA: 85.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one (CID 92616543) is 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one is Cc1nc(N)nc(C)c1CCC(=O)N1CCC[C@H](c2ccc(Cc3ccccc3)cn2)C1.

What is the InChIKey of 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one?

The InChIKey is JQWICSLWGSLKQA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N5O/c1-18-23(19(2)30-26(27)29-18)11-13-25(32)31-14-6-9-22(17-31)24-12-10-21(16-28-24)15-20-7-4-3-5-8-20/h3-5,7-8,10,12,16,22H,6,9,11,13-15,17H2,1-2H3,(H2,27,29,30)/t22-/m0/s1.

What are the key properties of 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one?

3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one has a molecular weight of 429.57 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92616543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).