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

C28H23F3N8O2 — CID 134265122

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

4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-cyano-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 134265122) has the molecular formula C28H23F3N8O2 and a molecular weight of 560.54 g/mol. Its IUPAC name is 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-cyano-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-cyano-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 134265122
• Molecular Formula: C28H23F3N8O2
• Molecular Weight: 560.54 g/mol
• Exact Mass: 560.19
• IUPAC Name: 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-cyano-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: C=CC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)c(C#N)c3)n3c(N)nccc23)C1
• InChI: InChI=1S/C28H23F3N8O2/c1-2-23(40)38-11-3-4-17(15-38)24-21-8-10-35-27(33)39(21)25(37-24)16-5-6-20(18(12-16)14-32)26(41)36-22-13-19(7-9-34-22)28(29,30)31/h2,5-10,12-13,17H,1,3-4,11,15H2,(H2,33,35)(H,34,36,41)
• InChIKey: RMPZJKPYBIIFRH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 142.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-cyano-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 134265122) is 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-cyano-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-cyano-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=CC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)c(C#N)c3)n3c(N)nccc23)C1.

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

The InChIKey is RMPZJKPYBIIFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N8O2/c1-2-23(40)38-11-3-4-17(15-38)24-21-8-10-35-27(33)39(21)25(37-24)16-5-6-20(18(12-16)14-32)26(41)36-22-13-19(7-9-34-22)28(29,30)31/h2,5-10,12-13,17H,1,3-4,11,15H2,(H2,33,35)(H,34,36,41).

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

4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-cyano-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 560.54 g/mol, XLogP of 4.41, 5 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-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-cyano-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 134265122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).