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

C27H23N9O3 — CID 145057514

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

2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 145057514) has the molecular formula C27H23N9O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 145057514
• Molecular Formula: C27H23N9O3
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.19
• IUPAC Name: 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[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#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H23N9O3/c1-16(31-25(37)21-22(28)33-35-12-6-11-29-24(21)35)23-32-26-20(27(38)36(23)19-7-4-3-5-8-19)18(15-39-26)10-9-17-13-30-34(2)14-17/h3-8,12-16,29H,11H2,1-2H3,(H2,28,33)(H,31,37)
• InChIKey: HOWHLNYIXYNVMM-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 150.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
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-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 145057514) is 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[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-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[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#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is HOWHLNYIXYNVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N9O3/c1-16(31-25(37)21-22(28)33-35-12-6-11-29-24(21)35)23-32-26-20(27(38)36(23)19-7-4-3-5-8-19)18(15-39-26)10-9-17-13-30-34(2)14-17/h3-8,12-16,29H,11H2,1-2H3,(H2,28,33)(H,31,37).

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

2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 145057514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).