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

C27H28N10O4S — CID 118004389

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

2-amino-N-[(1S)-1-[3-[2-(dimethylsulfamoyl)ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118004389) has the molecular formula C27H28N10O4S and a molecular weight of 588.65 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[3-[2-(dimethylsulfamoyl)ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[3-[2-(dimethylsulfamoyl)ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118004389
• Molecular Formula: C27H28N10O4S
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.20
• IUPAC Name: 2-amino-N-[(1S)-1-[3-[2-(dimethylsulfamoyl)ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1CCS(=O)(=O)N(C)C
• InChI: InChI=1S/C27H28N10O4S/c1-17(31-26(38)22-23(28)33-37-12-6-11-29-25(22)37)24-32-20-8-5-7-19(10-9-18-15-30-35(4)16-18)21(20)27(39)36(24)13-14-42(40,41)34(2)3/h5-8,11-12,15-17H,13-14H2,1-4H3,(H2,28,33)(H,31,38)/t17-/m0/s1
• InChIKey: VAQHBYHZVROSBZ-KRWDZBQOSA-N
• XLogP: 0.54
• TPSA: 175.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	2
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-[(1S)-1-[3-[2-(dimethylsulfamoyl)ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[3-[2-(dimethylsulfamoyl)ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118004389) is 2-amino-N-[(1S)-1-[3-[2-(dimethylsulfamoyl)ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1S)-1-[3-[2-(dimethylsulfamoyl)ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1CCS(=O)(=O)N(C)C.

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

The InChIKey is VAQHBYHZVROSBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28N10O4S/c1-17(31-26(38)22-23(28)33-37-12-6-11-29-25(22)37)24-32-20-8-5-7-19(10-9-18-15-30-35(4)16-18)21(20)27(39)36(24)13-14-42(40,41)34(2)3/h5-8,11-12,15-17H,13-14H2,1-4H3,(H2,28,33)(H,31,38)/t17-/m0/s1.

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

2-amino-N-[(1S)-1-[3-[2-(dimethylsulfamoyl)ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 588.65 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[3-[2-(dimethylsulfamoyl)ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118004389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).