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

C30H23N7O2S — CID 118003832

IUPAC2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1scnc1C#Cc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C30H23N7O2S/c1-18(34-29(38)26-27(31)35-36-15-7-14-32-28(26)36)24-16-21-9-6-8-20(12-13-23-19(2)40-17-33-23)25(21)30(39)37(24)22-10-4-3-5-11-22/h3-11,14-18H,1-2H3,(H2,31,35)(H,34,38)/t18-/m0/s1
InChIKeyGDCJPEFRHOVIKP-SFHVURJKSA-N
MW545.63 g/mol
LogP4.27
Rot. Bonds4

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

2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003832) has the molecular formula C30H23N7O2S and a molecular weight of 545.63 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118003832
Molecular FormulaC30H23N7O2S
Molecular Weight545.63 g/mol
Exact Mass545.16
IUPAC Name2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1scnc1C#Cc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C30H23N7O2S/c1-18(34-29(38)26-27(31)35-36-15-7-14-32-28(26)36)24-16-21-9-6-8-20(12-13-23-19(2)40-17-33-23)25(21)30(39)37(24)22-10-4-3-5-11-22/h3-11,14-18H,1-2H3,(H2,31,35)(H,34,38)/t18-/m0/s1
InChIKeyGDCJPEFRHOVIKP-SFHVURJKSA-N
XLogP4.27
TPSA120.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003832) is 2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-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-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1scnc1C#Cc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GDCJPEFRHOVIKP-SFHVURJKSA-N. The full InChI is InChI=1S/C30H23N7O2S/c1-18(34-29(38)26-27(31)35-36-15-7-14-32-28(26)36)24-16-21-9-6-8-20(12-13-23-19(2)40-17-33-23)25(21)30(39)37(24)22-10-4-3-5-11-22/h3-11,14-18H,1-2H3,(H2,31,35)(H,34,38)/t18-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 545.63 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[8-[2-(5-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).