5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C19H21N7O3S — CID 51956843

About 5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 51956843) has the molecular formula C19H21N7O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 51956843
• Molecular Formula: C19H21N7O3S
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.14
• IUPAC Name: 5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N=C4CCCN4C)cc3)nc2n1
• InChI: InChI=1S/C19H21N7O3S/c1-12-11-13(2)26-19(20-12)22-17(23-26)18(27)21-14-6-8-15(9-7-14)30(28,29)24-16-5-4-10-25(16)3/h6-9,11H,4-5,10H2,1-3H3,(H,21,27)
• InChIKey: IPAZVOPVCMYZBL-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 121.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 51956843) is 5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N=C4CCCN4C)cc3)nc2n1.

What is the InChIKey of 5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is IPAZVOPVCMYZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S/c1-12-11-13(2)26-19(20-12)22-17(23-26)18(27)21-14-6-8-15(9-7-14)30(28,29)24-16-5-4-10-25(16)3/h6-9,11H,4-5,10H2,1-3H3,(H,21,27).

What are the key properties of 5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 51956843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).