2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C49H41FN12O5 — CID 158843153

IUPAC2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H22N6O3.C24H19FN6O2/c1-15(28-24(32)21-22(26)29-30-13-7-12-27-23(21)30)18-14-16-8-6-11-19(34-2)20(16)25(33)31(18)17-9-4-3-5-10-17;1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16/h3-15H,1-2H3,(H2,26,29)(H,28,32);2-14H,1H3,(H2,26,29)(H,28,32)/t15-;14-/m00/s1
InChIKeyIYMRAQWNOVVSFW-WMISSQJSSA-N
MW896.94 g/mol
LogP6.36
Rot. Bonds9

About 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158843153) has the molecular formula C49H41FN12O5 and a molecular weight of 896.94 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID158843153
Molecular FormulaC49H41FN12O5
Molecular Weight896.94 g/mol
Exact Mass896.33
IUPAC Name2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H22N6O3.C24H19FN6O2/c1-15(28-24(32)21-22(26)29-30-13-7-12-27-23(21)30)18-14-16-8-6-11-19(34-2)20(16)25(33)31(18)17-9-4-3-5-10-17;1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16/h3-15H,1-2H3,(H2,26,29)(H,28,32);2-14H,1H3,(H2,26,29)(H,28,32)/t15-;14-/m00/s1
InChIKeyIYMRAQWNOVVSFW-WMISSQJSSA-N
XLogP6.36
TPSA223.85 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.94
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

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CID 90643911
(2-methoxyphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53318283
2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842245
9-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]nonanamide
CID 146396697
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146555611
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-propan-2-yl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146555624
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556104
3-(6-anilino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146556266
7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptanamide
CID 148108443
9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]nonanamide
CID 148676947
8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]octanamide
CID 153403635

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158843153) is 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-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-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IYMRAQWNOVVSFW-WMISSQJSSA-N. The full InChI is InChI=1S/C25H22N6O3.C24H19FN6O2/c1-15(28-24(32)21-22(26)29-30-13-7-12-27-23(21)30)18-14-16-8-6-11-19(34-2)20(16)25(33)31(18)17-9-4-3-5-10-17;1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16/h3-15H,1-2H3,(H2,26,29)(H,28,32);2-14H,1H3,(H2,26,29)(H,28,32)/t15-;14-/m00/s1.
What are the key properties of 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 896.94 g/mol, XLogP of 6.36, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(8-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158843153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).