2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C28H20F3N7O2 — CID 78047209

IUPAC2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H20F3N7O2/c1-16(36-25-19(12-32)14-35-27(33)37-25)23-11-17-6-5-9-22(18-10-21(15-34-13-18)40-28(29,30)31)24(17)26(39)38(23)20-7-3-2-4-8-20/h2-11,13-16H,1H3,(H3,33,35,36,37)
InChIKeyASWSPPSHTXAPNE-UHFFFAOYSA-N
MW543.51 g/mol
LogP5.37
Rot. Bonds6

About 2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78047209) has the molecular formula C28H20F3N7O2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID78047209
Molecular FormulaC28H20F3N7O2
Molecular Weight543.51 g/mol
Exact Mass543.16
IUPAC Name2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H20F3N7O2/c1-16(36-25-19(12-32)14-35-27(33)37-25)23-11-17-6-5-9-22(18-10-21(15-34-13-18)40-28(29,30)31)24(17)26(39)38(23)20-7-3-2-4-8-20/h2-11,13-16H,1H3,(H3,33,35,36,37)
InChIKeyASWSPPSHTXAPNE-UHFFFAOYSA-N
XLogP5.37
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Sonidegib
CID 24775005
N-(2-morpholinoethyl)-3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 44194683
Sonidegib;LDE225; NVP-LDE 225
CID 53396339
3-cyano-N-(5-fluoropyridin-2-yl)-5-(pyrimidin-5-yloxy)benzamide
CID 69937644
6-(4-methylpiperazin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198923
3-[8-(4-Methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile
CID 3232760
N-(2-methoxyethyl)-4-[[6-(3-methoxy-4-pyridinyl)quinazolin-2-yl]amino]benzamide
CID 71584401
N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]-3-methylbenzamide
CID 145962501
2,4-diamino-6-[(2S,5S)-2-[3-(3-fluorophenyl)-5-(5-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168273207
2,4-diamino-6-[(2S,5S)-2-[5-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168280349
2,4-diamino-6-[(2S,5S)-2-[5-(5-methoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168284475
2,4-diamino-6-[(2S,5S)-2-[5-(5-ethoxy-3-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]-5-methylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168292548

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78047209) is 2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is ASWSPPSHTXAPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N7O2/c1-16(36-25-19(12-32)14-35-27(33)37-25)23-11-17-6-5-9-22(18-10-21(15-34-13-18)40-28(29,30)31)24(17)26(39)38(23)20-7-3-2-4-8-20/h2-11,13-16H,1H3,(H3,33,35,36,37).
What are the key properties of 2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 543.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78047209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).