2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

About 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118401752) has the molecular formula C30H25N9O4S and a molecular weight of 607.66 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name	2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID	118401752
Molecular Formula	C30H25N9O4S
Molecular Weight	607.66 g/mol
Exact Mass	607.18
IUPAC Name	2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(CS(N)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChI	InChI=1S/C30H25N9O4S/c1-19(35-29(40)26-27(31)36-38-14-6-13-33-28(26)38)24-15-22-8-5-7-21(12-11-20-16-34-37(17-20)18-44(32,42)43)25(22)30(41)39(24)23-9-3-2-4-10-23/h2-10,13-17,19H,18H2,1H3,(H2,31,36)(H,35,40)(H2,32,42,43)/t19-/m1/s1
InChIKey	QFSMEUYPYYCEFR-LJQANCHMSA-N
XLogP	1.95
TPSA	185.29 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118401752) is 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(CS(N)(=O)=O)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QFSMEUYPYYCEFR-LJQANCHMSA-N. The full InChI is InChI=1S/C30H25N9O4S/c1-19(35-29(40)26-27(31)36-38-14-6-13-33-28(26)38)24-15-22-8-5-7-21(12-11-20-16-34-37(17-20)18-44(32,42)43)25(22)30(41)39(24)23-9-3-2-4-10-23/h2-10,13-17,19H,18H2,1H3,(H2,31,36)(H,35,40)(H2,32,42,43)/t19-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 607.66 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-[1-(sulfamoylmethyl)pyrazol-4-yl]ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118401752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).