2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H22N8O3 — CID 145057061

About 2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 145057061) has the molecular formula C28H22N8O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 145057061
• Molecular Formula: C28H22N8O3
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.18
• IUPAC Name: 2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2c1NCC=C2)c1nc2occ(C#Cc3ccncc3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H22N8O3/c1-17(32-26(37)22-23(29)34-35-15-5-12-31-25(22)35)24-33-27-21(28(38)36(24)20-6-3-2-4-7-20)19(16-39-27)9-8-18-10-13-30-14-11-18/h2-7,10-11,13-17,31H,12H2,1H3,(H2,29,34)(H,32,37)
• InChIKey: VZQNRKZVCYPNHC-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 145.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
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-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 145057061) is 2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2c1NCC=C2)c1nc2occ(C#Cc3ccncc3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VZQNRKZVCYPNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O3/c1-17(32-26(37)22-23(29)34-35-15-5-12-31-25(22)35)24-33-27-21(28(38)36(24)20-6-3-2-4-7-20)19(16-39-27)9-8-18-10-13-30-14-11-18/h2-7,10-11,13-17,31H,12H2,1H3,(H2,29,34)(H,32,37).

What are the key properties of 2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)furo[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 145057061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).