2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

About 2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123420316) has the molecular formula C29H24N8O2S and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name	2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID	123420316
Molecular Formula	C29H24N8O2S
Molecular Weight	548.63 g/mol
Exact Mass	548.17
IUPAC Name	2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	CC1NN=C(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)S1
InChI	InChI=1S/C29H24N8O2S/c1-17(32-28(38)25-26(30)35-36-15-7-14-31-27(25)36)22-16-20-9-6-8-19(12-13-23-34-33-18(2)40-23)24(20)29(39)37(22)21-10-4-3-5-11-21/h3-11,14-18,33H,1-2H3,(H2,30,35)(H,32,38)
InChIKey	SXNDHIKHKLPQAY-UHFFFAOYSA-N
XLogP	3.45
TPSA	131.70 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	4
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123420316) is 2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1NN=C(C#Cc2cccc3cc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)S1.

What is the InChIKey of 2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SXNDHIKHKLPQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O2S/c1-17(32-28(38)25-26(30)35-36-15-7-14-31-27(25)36)22-16-20-9-6-8-19(12-13-23-34-33-18(2)40-23)24(20)29(39)37(22)21-10-4-3-5-11-21/h3-11,14-18,33H,1-2H3,(H2,30,35)(H,32,38).

What are the key properties of 2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[2-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123420316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).