5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

C24H17N13O — CID 156627779

IUPAC5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
SMILES[C-]#[N+]c1cccc(-c2nc(N)n3nc(Cn4nnnc4-c4cnccn4)nc3c2-c2ccc(=O)n(C)c2)c1
InChIInChI=1S/C24H17N13O/c1-26-16-5-3-4-14(10-16)21-20(15-6-7-19(38)35(2)12-15)23-29-18(32-37(23)24(25)30-21)13-36-22(31-33-34-36)17-11-27-8-9-28-17/h3-12H,13H2,2H3,(H2,25,30)
InChIKeyOPKVJHAIRPCFDH-UHFFFAOYSA-N
MW503.49 g/mol
LogP1.78
Rot. Bonds5

About 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (PubChem CID 156627779) has the molecular formula C24H17N13O and a molecular weight of 503.49 g/mol. Its IUPAC name is 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
PubChem CID156627779
Molecular FormulaC24H17N13O
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
SMILES[C-]#[N+]c1cccc(-c2nc(N)n3nc(Cn4nnnc4-c4cnccn4)nc3c2-c2ccc(=O)n(C)c2)c1
InChIInChI=1S/C24H17N13O/c1-26-16-5-3-4-14(10-16)21-20(15-6-7-19(38)35(2)12-15)23-29-18(32-37(23)24(25)30-21)13-36-22(31-33-34-36)17-11-27-8-9-28-17/h3-12H,13H2,2H3,(H2,25,30)
InChIKeyOPKVJHAIRPCFDH-UHFFFAOYSA-N
XLogP1.78
TPSA164.84 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (CID 156627779) is 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is [C-]#[N+]c1cccc(-c2nc(N)n3nc(Cn4nnnc4-c4cnccn4)nc3c2-c2ccc(=O)n(C)c2)c1.
What is the InChIKey of 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The InChIKey is OPKVJHAIRPCFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N13O/c1-26-16-5-3-4-14(10-16)21-20(15-6-7-19(38)35(2)12-15)23-29-18(32-37(23)24(25)30-21)13-36-22(31-33-34-36)17-11-27-8-9-28-17/h3-12H,13H2,2H3,(H2,25,30).
What are the key properties of 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one has a molecular weight of 503.49 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 156627779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).