6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide

C26H21N9O2 — CID 134264510

About 6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide

6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide (PubChem CID 134264510) has the molecular formula C26H21N9O2 and a molecular weight of 491.52 g/mol. Its IUPAC name is 6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide
• PubChem CID: 134264510
• Molecular Formula: C26H21N9O2
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.18
• IUPAC Name: 6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide
• SMILES: CC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cn3)n3c(N)nccc23)C1
• InChI: InChI=1S/C26H21N9O2/c1-2-3-22(36)34-11-8-18(15-34)23-20-7-10-30-26(28)35(20)24(33-23)19-5-4-17(14-31-19)25(37)32-21-12-16(13-27)6-9-29-21/h4-7,9-10,12,14,18H,8,11,15H2,1H3,(H2,28,30)(H,29,32,37)
• InChIKey: PIPTYJOYMIMNMP-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 155.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	2.23
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 6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide?

The IUPAC name of 6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide (CID 134264510) is 6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide is CC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cn3)n3c(N)nccc23)C1.

What is the InChIKey of 6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide?

The InChIKey is PIPTYJOYMIMNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N9O2/c1-2-3-22(36)34-11-8-18(15-34)23-20-7-10-30-26(28)35(20)24(33-23)19-5-4-17(14-31-19)25(37)32-21-12-16(13-27)6-9-29-21/h4-7,9-10,12,14,18H,8,11,15H2,1H3,(H2,28,30)(H,29,32,37).

What are the key properties of 6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide?

6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 134264510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).