2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H21N9O2S — CID 121259296

About 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259296) has the molecular formula C27H21N9O2S and a molecular weight of 535.59 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259296
• Molecular Formula: C27H21N9O2S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.15
• IUPAC Name: 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2scc(C#Cc3ccn(C)n3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H21N9O2S/c1-16(30-25(37)21-22(28)33-35-13-6-12-29-24(21)35)23-31-26-20(27(38)36(23)19-7-4-3-5-8-19)17(15-39-26)9-10-18-11-14-34(2)32-18/h3-8,11-16H,1-2H3,(H2,28,33)(H,30,37)/t16-/m0/s1
• InChIKey: URFLMDLLQNGGIK-INIZCTEOSA-N
• XLogP: 2.70
• TPSA: 138.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259296) is 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2scc(C#Cc3ccn(C)n3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is URFLMDLLQNGGIK-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21N9O2S/c1-16(30-25(37)21-22(28)33-35-13-6-12-29-24(21)35)23-31-26-20(27(38)36(23)19-7-4-3-5-8-19)17(15-39-26)9-10-18-11-14-34(2)32-18/h3-8,11-16H,1-2H3,(H2,28,33)(H,30,37)/t16-/m0/s1.

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

2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).