3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C78H64F3N17O6 — CID 159340376

IUPAC3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=C(N[C@@H](C)c1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1)c1cnn2cccnc12.C[C@H](NC(=O)c1nccnc1N)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H26N6O2.C24H20N6O2.C23H18F3N5O2/c1-20(26-19-34-36-16-8-14-33-30(26)36)35-21(2)27-17-23-9-7-12-25(22-13-15-32-28(18-22)39-3)29(23)31(38)37(27)24-10-5-4-6-11-24;1-15-20(22-25-13-8-14-29(22)28-15)23(31)26-16(2)21-27-19-12-7-6-11-18(19)24(32)30(21)17-9-4-3-5-10-17;1-13(30-21(32)19-20(27)29-11-10-28-19)17-12-14-6-5-9-16(23(24,25)26)18(14)22(33)31(17)15-7-3-2-4-8-15/h4-19,21,35H,1H2,2-3H3;3-14,16H,1-2H3,(H,26,31);2-13H,1H3,(H2,27,29)(H,30,32)/t21-;16-;13-/m000/s1
InChIKeyLGBHUWQPSRBKKT-CTKNYQHDSA-N
MW1392.48 g/mol
LogP12.53
Rot. Bonds15

About 3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 159340376) has the molecular formula C78H64F3N17O6 and a molecular weight of 1392.48 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID159340376
Molecular FormulaC78H64F3N17O6
Molecular Weight1392.48 g/mol
Exact Mass1391.52
IUPAC Name3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=C(N[C@@H](C)c1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1)c1cnn2cccnc12.C[C@H](NC(=O)c1nccnc1N)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H26N6O2.C24H20N6O2.C23H18F3N5O2/c1-20(26-19-34-36-16-8-14-33-30(26)36)35-21(2)27-17-23-9-7-12-25(22-13-15-32-28(18-22)39-3)29(23)31(38)37(27)24-10-5-4-6-11-24;1-15-20(22-25-13-8-14-29(22)28-15)23(31)26-16(2)21-27-19-12-7-6-11-18(19)24(32)30(21)17-9-4-3-5-10-17;1-13(30-21(32)19-20(27)29-11-10-28-19)17-12-14-6-5-9-16(23(24,25)26)18(14)22(33)31(17)15-7-3-2-4-8-15/h4-19,21,35H,1H2,2-3H3;3-14,16H,1-2H3,(H,26,31);2-13H,1H3,(H2,27,29)(H,30,32)/t21-;16-;13-/m000/s1
InChIKeyLGBHUWQPSRBKKT-CTKNYQHDSA-N
XLogP12.53
TPSA283.42 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.48
LogP ≤ 512.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

4-((2-(2-(2-(2-(4-((R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)ethoxy)ethyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CID 155358332
3-(4-(3-(2-(2-(2-(4-((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)ethoxy)propyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 156259935
N-cyclopropyl-4-[6-[1-(3-methoxyphenyl)ethenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735121
US11155557, Example 57
CID 135186609
US11155557, Example 69
CID 135188103
US11155557, Example 3
CID 135191775
US11155557, Example 71
CID 146236183
US11155557, Example 70
CID 146236193
US11155557, Example 63
CID 146236239
2-[[4-Amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2,6-dimethylphenyl)-5-fluoroquinazolin-4-one
CID 145985019
2-[[4-Amino-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one
CID 145986167
2-[1-[4-Amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one
CID 162674861

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 159340376) is 3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=C(N[C@@H](C)c1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1)c1cnn2cccnc12.C[C@H](NC(=O)c1nccnc1N)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LGBHUWQPSRBKKT-CTKNYQHDSA-N. The full InChI is InChI=1S/C31H26N6O2.C24H20N6O2.C23H18F3N5O2/c1-20(26-19-34-36-16-8-14-33-30(26)36)35-21(2)27-17-23-9-7-12-25(22-13-15-32-28(18-22)39-3)29(23)31(38)37(27)24-10-5-4-6-11-24;1-15-20(22-25-13-8-14-29(22)28-15)23(31)26-16(2)21-27-19-12-7-6-11-18(19)24(32)30(21)17-9-4-3-5-10-17;1-13(30-21(32)19-20(27)29-11-10-28-19)17-12-14-6-5-9-16(23(24,25)26)18(14)22(33)31(17)15-7-3-2-4-8-15/h4-19,21,35H,1H2,2-3H3;3-14,16H,1-2H3,(H,26,31);2-13H,1H3,(H2,27,29)(H,30,32)/t21-;16-;13-/m000/s1.
What are the key properties of 3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1392.48 g/mol, XLogP of 12.53, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-(1-pyrazolo[1,5-a]pyrimidin-3-ylethenylamino)ethyl]isoquinolin-1-one;2-methyl-N-[(1S)-1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 159340376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).