2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H28N8O6 — CID 144926640

About 2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 144926640) has the molecular formula C31H28N8O6 and a molecular weight of 608.62 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 144926640
• Molecular Formula: C31H28N8O6
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.21
• IUPAC Name: 2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C#C/C(O)=C(O)\C(O)=C(\O)Cn1c(C(C)NC(=O)c2c(N)nn3c2NCC=C3)cc2cccc(C#Cc3ccnn3C)c2c1=O
• InChI: InChI=1S/C31H28N8O6/c1-4-22(40)26(42)27(43)23(41)16-38-21(17(2)35-30(44)25-28(32)36-39-14-6-12-33-29(25)39)15-19-8-5-7-18(24(19)31(38)45)9-10-20-11-13-34-37(20)3/h1,5-8,11,13-15,17,33,40-43H,12,16H2,2-3H3,(H2,32,36)(H,35,44)/b26-22-,27-23-
• InChIKey: WMJPQDKSAOBGSK-VDUNRZOZSA-N
• XLogP: 2.59
• TPSA: 205.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 144926640) is 2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C#C/C(O)=C(O)\C(O)=C(\O)Cn1c(C(C)NC(=O)c2c(N)nn3c2NCC=C3)cc2cccc(C#Cc3ccnn3C)c2c1=O.

What is the InChIKey of 2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WMJPQDKSAOBGSK-VDUNRZOZSA-N. The full InChI is InChI=1S/C31H28N8O6/c1-4-22(40)26(42)27(43)23(41)16-38-21(17(2)35-30(44)25-28(32)36-39-14-6-12-33-29(25)39)15-19-8-5-7-18(24(19)31(38)45)9-10-20-11-13-34-37(20)3/h1,5-8,11,13-15,17,33,40-43H,12,16H2,2-3H3,(H2,32,36)(H,35,44)/b26-22-,27-23-.

What are the key properties of 2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 608.62 g/mol, XLogP of 2.59, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-[(2Z,4Z)-2,3,4,5-tetrahydroxyhepta-2,4-dien-6-ynyl]isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 144926640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).