2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H23N7O2S — CID 118003518

IUPAC2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(/C=C/c3cscn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H23N7O2S/c1-18(33-28(37)25-26(30)34-35-14-6-13-31-27(25)35)23-15-20-8-5-7-19(11-12-21-16-39-17-32-21)24(20)29(38)36(23)22-9-3-2-4-10-22/h2-18H,1H3,(H2,30,34)(H,33,37)/b12-11+/t18-/m0/s1
InChIKeyOVTSUHYMAGXTRF-DXRVJIQQSA-N
MW533.62 g/mol
LogP4.73
Rot. Bonds6

About 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003518) has the molecular formula C29H23N7O2S and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118003518
Molecular FormulaC29H23N7O2S
Molecular Weight533.62 g/mol
Exact Mass533.16
IUPAC Name2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(/C=C/c3cscn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H23N7O2S/c1-18(33-28(37)25-26(30)34-35-14-6-13-31-27(25)35)23-15-20-8-5-7-19(11-12-21-16-39-17-32-21)24(20)29(38)36(23)22-9-3-2-4-10-22/h2-18H,1H3,(H2,30,34)(H,33,37)/b12-11+/t18-/m0/s1
InChIKeyOVTSUHYMAGXTRF-DXRVJIQQSA-N
XLogP4.73
TPSA120.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003518) is 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(/C=C/c3cscn3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OVTSUHYMAGXTRF-DXRVJIQQSA-N. The full InChI is InChI=1S/C29H23N7O2S/c1-18(33-28(37)25-26(30)34-35-14-6-13-31-27(25)35)23-15-20-8-5-7-19(11-12-21-16-39-17-32-21)24(20)29(38)36(23)22-9-3-2-4-10-22/h2-18H,1H3,(H2,30,34)(H,33,37)/b12-11+/t18-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 533.62 g/mol, XLogP of 4.73, 6 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-[1-oxo-2-phenyl-8-[(E)-2-(1,3-thiazol-4-yl)ethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).