2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one

C51H50F3N13O5 — CID 144824104

IUPAC2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one
SMILESCC.CCc1nc2ccccc2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2c1NCC=C2)c1cc2cccc(OCC(F)(F)F)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12
InChIInChI=1S/C26H23F3N6O3.C16H14N2O.C7H7N5O.C2H6/c1-15(32-24(36)21-22(30)33-34-12-6-11-31-23(21)34)18-13-16-7-5-10-19(38-14-26(27,28)29)20(16)25(37)35(18)17-8-3-2-4-9-17;1-2-15-17-14-11-7-6-10-13(14)16(19)18(15)12-8-4-3-5-9-12;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5;1-2/h2-10,12-13,15,31H,11,14H2,1H3,(H2,30,33)(H,32,36);3-11H,2H2,1H3;1-3H,(H2,8,11)(H2,9,13);1-2H3/t15-;;;/m0.../s1
InChIKeyKHQMRYDTXICXMS-CFZZCFLMSA-N
MW982.04 g/mol
LogP7.48
Rot. Bonds9

About 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one

2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one (PubChem CID 144824104) has the molecular formula C51H50F3N13O5 and a molecular weight of 982.04 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one
PubChem CID144824104
Molecular FormulaC51H50F3N13O5
Molecular Weight982.04 g/mol
Exact Mass981.40
IUPAC Name2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one
SMILESCC.CCc1nc2ccccc2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2c1NCC=C2)c1cc2cccc(OCC(F)(F)F)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12
InChIInChI=1S/C26H23F3N6O3.C16H14N2O.C7H7N5O.C2H6/c1-15(32-24(36)21-22(30)33-34-12-6-11-31-23(21)34)18-13-16-7-5-10-19(38-14-26(27,28)29)20(16)25(37)35(18)17-8-3-2-4-9-17;1-2-15-17-14-11-7-6-10-13(14)16(19)18(15)12-8-4-3-5-9-12;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5;1-2/h2-10,12-13,15,31H,11,14H2,1H3,(H2,30,33)(H,32,36);3-11H,2H2,1H3;1-3H,(H2,8,11)(H2,9,13);1-2H3/t15-;;;/m0.../s1
InChIKeyKHQMRYDTXICXMS-CFZZCFLMSA-N
XLogP7.48
TPSA250.39 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.04
LogP ≤ 57.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one with MolForge

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Related Compounds

N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
CID 156340524
PI3K|A inhibitor 5
CID 155384203
N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90643911
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-3-[1-methyl-6-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146555605
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-3-(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146555957
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one (CID 144824104) is 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one is CC.CCc1nc2ccccc2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2c1NCC=C2)c1cc2cccc(OCC(F)(F)F)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2cccnc12.
What is the InChIKey of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one?
The InChIKey is KHQMRYDTXICXMS-CFZZCFLMSA-N. The full InChI is InChI=1S/C26H23F3N6O3.C16H14N2O.C7H7N5O.C2H6/c1-15(32-24(36)21-22(30)33-34-12-6-11-31-23(21)34)18-13-16-7-5-10-19(38-14-26(27,28)29)20(16)25(37)35(18)17-8-3-2-4-9-17;1-2-15-17-14-11-7-6-10-13(14)16(19)18(15)12-8-4-3-5-9-12;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5;1-2/h2-10,12-13,15,31H,11,14H2,1H3,(H2,30,33)(H,32,36);3-11H,2H2,1H3;1-3H,(H2,8,11)(H2,9,13);1-2H3/t15-;;;/m0.../s1.
What are the key properties of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one?
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one has a molecular weight of 982.04 g/mol, XLogP of 7.48, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-ethyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 144824104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).