1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C25H25N12O2+ — CID 123188053

About 1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 123188053) has the molecular formula C25H25N12O2+ and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 123188053
• Molecular Formula: C25H25N12O2+
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.22
• IUPAC Name: 1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4=NN=[N+]4C)nc3)cnn2c1N
• InChI: InChI=1S/C25H24N12O2/c1-12(38)19-20(14-7-15-4-5-16(8-14)36(15)25(39)22-28-11-29-32-22)31-23-17(10-30-37(23)21(19)26)13-3-6-18(27-9-13)24-33-34-35(24)2/h3,6,9-11,14-16,26H,4-5,7-8H2,1-2H3,(H,28,29,32,39)/p+1
• InChIKey: CMASLGCSENHODQ-UHFFFAOYSA-O
• XLogP: 2.01
• TPSA: 175.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 123188053) is 1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4=NN=[N+]4C)nc3)cnn2c1N.

What is the InChIKey of 1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is CMASLGCSENHODQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N12O2/c1-12(38)19-20(14-7-15-4-5-16(8-14)36(15)25(39)22-28-11-29-32-22)31-23-17(10-30-37(23)21(19)26)13-3-6-18(27-9-13)24-33-34-35(24)2/h3,6,9-11,14-16,26H,4-5,7-8H2,1-2H3,(H,28,29,32,39)/p+1.

What are the key properties of 1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 525.56 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-amino-3-[6-(1-methyltriazet-1-ium-4-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 123188053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).