2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C41H35Cl2N20O4+ — CID 137037043

About 2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137037043) has the molecular formula C41H35Cl2N20O4+ and a molecular weight of 942.77 g/mol. Its IUPAC name is 2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 137037043
• Molecular Formula: C41H35Cl2N20O4+
• Molecular Weight: 942.77 g/mol
• Exact Mass: 941.25
• IUPAC Name: 2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1Cc1n[nH][n+](-c2ccnc3c(C(=O)NC(C)c4cc5cccc(Cl)c5c(=O)n4CCc4nn[nH]n4)c(N)nn23)n1
• InChI: InChI=1S/C41H34Cl2N20O4/c1-19(25-16-21-6-3-8-23(42)30(21)40(66)59(25)15-11-27-50-56-57-51-27)48-39(65)33-35(45)55-62-29(10-13-47-37(33)62)63-53-28(52-58-63)18-60-26(17-22-7-4-9-24(43)31(22)41(60)67)20(2)49-38(64)32-34(44)54-61-14-5-12-46-36(32)61/h3-10,12-14,16-17,19-20H,11,15,18H2,1-2H3,(H7,44,45,48,49,50,51,54,55,56,57,64,65)/p+1
• InChIKey: QOSPUEJLSOKSLF-UHFFFAOYSA-O
• XLogP: 2.05
• TPSA: 314.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.77
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137037043) is 2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1Cc1n[nH][n+](-c2ccnc3c(C(=O)NC(C)c4cc5cccc(Cl)c5c(=O)n4CCc4nn[nH]n4)c(N)nn23)n1.

What is the InChIKey of 2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QOSPUEJLSOKSLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H34Cl2N20O4/c1-19(25-16-21-6-3-8-23(42)30(21)40(66)59(25)15-11-27-50-56-57-51-27)48-39(65)33-35(45)55-62-29(10-13-47-37(33)62)63-53-28(52-58-63)18-60-26(17-22-7-4-9-24(43)31(22)41(60)67)20(2)49-38(64)32-34(44)54-61-14-5-12-46-36(32)61/h3-10,12-14,16-17,19-20H,11,15,18H2,1-2H3,(H7,44,45,48,49,50,51,54,55,56,57,64,65)/p+1.

What are the key properties of 2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 942.77 g/mol, XLogP of 2.05, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[5-[[3-[1-[(2-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]methyl]-2H-tetrazol-3-ium-3-yl]-N-[1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137037043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).