2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H26N10O4S — CID 118003578

About 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003578) has the molecular formula C26H26N10O4S and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118003578
• Molecular Formula: C26H26N10O4S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.19
• IUPAC Name: 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNS(=O)(=O)CCn1c(C(C)NC(=O)c2c(N)nn3cccnc23)nc2cccc(C#Cc3cnn(C)c3)c2c1=O
• InChI: InChI=1S/C26H26N10O4S/c1-16(31-25(37)21-22(27)33-36-11-5-10-29-24(21)36)23-32-19-7-4-6-18(9-8-17-14-30-34(3)15-17)20(19)26(38)35(23)12-13-41(39,40)28-2/h4-7,10-11,14-16,28H,12-13H2,1-3H3,(H2,27,33)(H,31,37)
• InChIKey: PYEBJVYMFFUNPW-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 184.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003578) is 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNS(=O)(=O)CCn1c(C(C)NC(=O)c2c(N)nn3cccnc23)nc2cccc(C#Cc3cnn(C)c3)c2c1=O.

What is the InChIKey of 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is PYEBJVYMFFUNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N10O4S/c1-16(31-25(37)21-22(27)33-36-11-5-10-29-24(21)36)23-32-19-7-4-6-18(9-8-17-14-30-34(3)15-17)20(19)26(38)35(23)12-13-41(39,40)28-2/h4-7,10-11,14-16,28H,12-13H2,1-3H3,(H2,27,33)(H,31,37).

What are the key properties of 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 574.63 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[2-(methylsulfamoyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).