3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide

C24H19N9O3 — CID 121258986

About 3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 121258986) has the molecular formula C24H19N9O3 and a molecular weight of 481.48 g/mol. Its IUPAC name is 3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide
• PubChem CID: 121258986
• Molecular Formula: C24H19N9O3
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.16
• IUPAC Name: 3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide
• SMILES: CC(NC(=O)c1nccnc1N)c1nc2onc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C24H19N9O3/c1-14(29-22(34)19-20(25)27-11-10-26-19)21-30-23-18(24(35)33(21)16-6-4-3-5-7-16)17(31-36-23)9-8-15-12-28-32(2)13-15/h3-7,10-14H,1-2H3,(H2,25,27)(H,29,34)
• InChIKey: GRZDYEIRPDNYKV-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 159.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	1.37
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 3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide (CID 121258986) is 3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide is CC(NC(=O)c1nccnc1N)c1nc2onc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide?

The InChIKey is GRZDYEIRPDNYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N9O3/c1-14(29-22(34)19-20(25)27-11-10-26-19)21-30-23-18(24(35)33(21)16-6-4-3-5-7-16)17(31-36-23)9-8-15-12-28-32(2)13-15/h3-7,10-14H,1-2H3,(H2,25,27)(H,29,34).

What are the key properties of 3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide?

3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 481.48 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 121258986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).