N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H25N9O3S2 — CID 175817593

IUPACN-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(NS(N)(=O)=O)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=S)n1-c1ccccc1
InChIInChI=1S/C30H25N9O3S2/c1-19(34-29(40)26-27(36-44(31,41)42)35-38-15-7-14-32-28(26)38)24-16-22-9-6-8-21(13-12-20-17-33-37(2)18-20)25(22)30(43)39(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H,34,40)(H,35,36)(H2,31,41,42)
InChIKeyWOOXPPVZSINDCO-UHFFFAOYSA-N
MW623.72 g/mol
LogP3.64
Rot. Bonds6

About N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175817593) has the molecular formula C30H25N9O3S2 and a molecular weight of 623.72 g/mol. Its IUPAC name is N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID175817593
Molecular FormulaC30H25N9O3S2
Molecular Weight623.72 g/mol
Exact Mass623.15
IUPAC NameN-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(NS(N)(=O)=O)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=S)n1-c1ccccc1
InChIInChI=1S/C30H25N9O3S2/c1-19(34-29(40)26-27(36-44(31,41)42)35-38-15-7-14-32-28(26)38)24-16-22-9-6-8-21(13-12-20-17-33-37(2)18-20)25(22)30(43)39(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H,34,40)(H,35,36)(H2,31,41,42)
InChIKeyWOOXPPVZSINDCO-UHFFFAOYSA-N
XLogP3.64
TPSA154.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.72
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175817593) is N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(NS(N)(=O)=O)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=S)n1-c1ccccc1.
What is the InChIKey of N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WOOXPPVZSINDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N9O3S2/c1-19(34-29(40)26-27(36-44(31,41)42)35-38-15-7-14-32-28(26)38)24-16-22-9-6-8-21(13-12-20-17-33-37(2)18-20)25(22)30(43)39(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H,34,40)(H,35,36)(H2,31,41,42).
What are the key properties of N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 623.72 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175817593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).