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

C27H25F3N8O — CID 175882920

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

6-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide (PubChem CID 175882920) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 6-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide
• PubChem CID: 175882920
• Molecular Formula: C27H25F3N8O
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.21
• IUPAC Name: 6-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide
• SMILES: CC#CCN1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cn3)n3c(N)nccc23)C1
• InChI: InChI=1S/C27H25F3N8O/c1-2-3-12-37-13-4-5-18(16-37)23-21-9-11-33-26(31)38(21)24(36-23)20-7-6-17(15-34-20)25(39)35-22-14-19(8-10-32-22)27(28,29)30/h6-11,14-15,18H,4-5,12-13,16H2,1H3,(H2,31,33)(H,32,35,39)
• InChIKey: ATJMAGNUQYXGDW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 114.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	4.24
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 6-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide?

The IUPAC name of 6-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide (CID 175882920) is 6-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide is CC#CCN1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cn3)n3c(N)nccc23)C1.

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

The InChIKey is ATJMAGNUQYXGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-2-3-12-37-13-4-5-18(16-37)23-21-9-11-33-26(31)38(21)24(36-23)20-7-6-17(15-34-20)25(39)35-22-14-19(8-10-32-22)27(28,29)30/h6-11,14-15,18H,4-5,12-13,16H2,1H3,(H2,31,33)(H,32,35,39).

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

6-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide has a molecular weight of 534.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-amino-1-(1-but-2-ynylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 175882920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).