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

C29H23N7OS — CID 121259769

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

2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzothiophen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259769) has the molecular formula C29H23N7OS and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzothiophen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzothiophen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259769
• Molecular Formula: C29H23N7OS
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.17
• IUPAC Name: 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzothiophen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1sc2ccc(C#Cc3cnn(C)c3)cc2c1-c1ccccc1
• InChI: InChI=1S/C29H23N7OS/c1-18(33-29(37)25-27(30)34-36-14-6-13-31-28(25)36)26-24(21-7-4-3-5-8-21)22-15-19(11-12-23(22)38-26)9-10-20-16-32-35(2)17-20/h3-8,11-18H,1-2H3,(H2,30,34)(H,33,37)/t18-/m1/s1
• InChIKey: NSWHLXPJOUTWAL-GOSISDBHSA-N
• XLogP: 4.82
• TPSA: 103.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzothiophen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259769) is 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzothiophen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzothiophen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1sc2ccc(C#Cc3cnn(C)c3)cc2c1-c1ccccc1.

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

The InChIKey is NSWHLXPJOUTWAL-GOSISDBHSA-N. The full InChI is InChI=1S/C29H23N7OS/c1-18(33-29(37)25-27(30)34-36-14-6-13-31-28(25)36)26-24(21-7-4-3-5-8-21)22-15-19(11-12-23(22)38-26)9-10-20-16-32-35(2)17-20/h3-8,11-18H,1-2H3,(H2,30,34)(H,33,37)/t18-/m1/s1.

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

2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzothiophen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenyl-1-benzothiophen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).