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

C28H21N9O2 — CID 134264580

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

4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide (PubChem CID 134264580) has the molecular formula C28H21N9O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide
• PubChem CID: 134264580
• Molecular Formula: C28H21N9O2
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.18
• IUPAC Name: 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide
• SMILES: CC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3C#N)n3c(N)nccc23)C1
• InChI: InChI=1S/C28H21N9O2/c1-2-3-24(38)36-11-8-19(16-36)25-22-7-10-33-28(31)37(22)26(35-25)21-5-4-18(13-20(21)15-30)27(39)34-23-12-17(14-29)6-9-32-23/h4-7,9-10,12-13,19H,8,11,16H2,1H3,(H2,31,33)(H,32,34,39)
• InChIKey: ZDTAHPJZHKFNDC-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 166.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide?

The IUPAC name of 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide (CID 134264580) is 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide.

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

The canonical SMILES for 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide is CC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3C#N)n3c(N)nccc23)C1.

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

The InChIKey is ZDTAHPJZHKFNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N9O2/c1-2-3-24(38)36-11-8-19(16-36)25-22-7-10-33-28(31)37(22)26(35-25)21-5-4-18(13-20(21)15-30)27(39)34-23-12-17(14-29)6-9-32-23/h4-7,9-10,12-13,19H,8,11,16H2,1H3,(H2,31,33)(H,32,34,39).

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

4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide has a molecular weight of 515.54 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide is sourced from PubChem (CID 134264580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).