N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C24H23F3N8O5 — CID 123180634

About N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 123180634) has the molecular formula C24H23F3N8O5 and a molecular weight of 560.49 g/mol. Its IUPAC name is N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 123180634
• Molecular Formula: C24H23F3N8O5
• Molecular Weight: 560.49 g/mol
• Exact Mass: 560.17
• IUPAC Name: N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CN(CC#Cc1nc(N)c2ncn(C3OC(C(=O)NC4CC4)C(O)C3O)c2n1)C(=O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C24H23F3N8O5/c1-34(22(39)11-4-7-13(29-9-11)24(25,26)27)8-2-3-14-32-19(28)15-20(33-14)35(10-30-15)23-17(37)16(36)18(40-23)21(38)31-12-5-6-12/h4,7,9-10,12,16-18,23,36-37H,5-6,8H2,1H3,(H,31,38)(H2,28,32,33)
• InChIKey: XWOJZADJECAXOF-UHFFFAOYSA-N
• XLogP: -0.16
• TPSA: 181.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 123180634) is N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is CN(CC#Cc1nc(N)c2ncn(C3OC(C(=O)NC4CC4)C(O)C3O)c2n1)C(=O)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is XWOJZADJECAXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O5/c1-34(22(39)11-4-7-13(29-9-11)24(25,26)27)8-2-3-14-32-19(28)15-20(33-14)35(10-30-15)23-17(37)16(36)18(40-23)21(38)31-12-5-6-12/h4,7,9-10,12,16-18,23,36-37H,5-6,8H2,1H3,(H,31,38)(H2,28,32,33).

What are the key properties of N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?

N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 560.49 g/mol, XLogP of -0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 123180634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).