2-amino-N-[(1R)-1-(3-ethynyl-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H16N8O3 — CID 121259064

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

2-amino-N-[(1R)-1-(3-ethynyl-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259064) has the molecular formula C22H16N8O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-(3-ethynyl-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-(3-ethynyl-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259064
• Molecular Formula: C22H16N8O3
• Molecular Weight: 440.42 g/mol
• Exact Mass: 440.13
• IUPAC Name: 2-amino-N-[(1R)-1-(3-ethynyl-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C#Cc1noc2nc([C@@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C22H16N8O3/c1-3-14-15-21(33-28-14)26-18(30(22(15)32)13-8-5-4-6-9-13)12(2)25-20(31)16-17(23)27-29-11-7-10-24-19(16)29/h1,4-12H,2H3,(H2,23,27)(H,25,31)/t12-/m1/s1
• InChIKey: ZCJBSRFZWNKLPP-GFCCVEGCSA-N
• XLogP: 1.47
• TPSA: 146.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.42
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(3-ethynyl-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-(3-ethynyl-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259064) is 2-amino-N-[(1R)-1-(3-ethynyl-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1R)-1-(3-ethynyl-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C#Cc1noc2nc([C@@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.

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

The InChIKey is ZCJBSRFZWNKLPP-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H16N8O3/c1-3-14-15-21(33-28-14)26-18(30(22(15)32)13-8-5-4-6-9-13)12(2)25-20(31)16-17(23)27-29-11-7-10-24-19(16)29/h1,4-12H,2H3,(H2,23,27)(H,25,31)/t12-/m1/s1.

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

2-amino-N-[(1R)-1-(3-ethynyl-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 440.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-(3-ethynyl-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).