4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide

C29H23F3N8O2 — CID 134265474

About 4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide

4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide (PubChem CID 134265474) has the molecular formula C29H23F3N8O2 and a molecular weight of 572.55 g/mol. Its IUPAC name is 4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide
• PubChem CID: 134265474
• Molecular Formula: C29H23F3N8O2
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.19
• IUPAC Name: 4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide
• SMILES: CC#CC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3C(F)(F)F)n3c(N)nccc23)C1
• InChI: InChI=1S/C29H23F3N8O2/c1-2-4-24(41)39-12-3-5-19(16-39)25-22-9-11-36-28(34)40(22)26(38-25)20-7-6-18(14-21(20)29(30,31)32)27(42)37-23-13-17(15-33)8-10-35-23/h6-11,13-14,19H,3,5,12,16H2,1H3,(H2,34,36)(H,35,37,42)
• InChIKey: WXSXKHZULVAQGU-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 142.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide (CID 134265474) is 4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide is CC#CC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3C(F)(F)F)n3c(N)nccc23)C1.

What is the InChIKey of 4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide?

The InChIKey is WXSXKHZULVAQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N8O2/c1-2-4-24(41)39-12-3-5-19(16-39)25-22-9-11-36-28(34)40(22)26(38-25)20-7-6-18(14-21(20)29(30,31)32)27(42)37-23-13-17(15-33)8-10-35-23/h6-11,13-14,19H,3,5,12,16H2,1H3,(H2,34,36)(H,35,37,42).

What are the key properties of 4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide?

4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide has a molecular weight of 572.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-1-(1-but-2-ynoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134265474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).