3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one

C28H20F3N7O2 — CID 123247790

IUPAC3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
SMILES[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H20F3N7O2/c1-16(36-25-22(33-2)15-35-27(32)37-25)23-12-17-7-6-10-21(18-11-20(14-34-13-18)40-28(29,30)31)24(17)26(39)38(23)19-8-4-3-5-9-19/h3-16H,1H3,(H3,32,35,36,37)/t16-/m0/s1
InChIKeyXCGONALNZZUKGR-INIZCTEOSA-N
MW543.51 g/mol
LogP6.05
Rot. Bonds6

About 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one (PubChem CID 123247790) has the molecular formula C28H20F3N7O2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
PubChem CID123247790
Molecular FormulaC28H20F3N7O2
Molecular Weight543.51 g/mol
Exact Mass543.16
IUPAC Name3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one
SMILES[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H20F3N7O2/c1-16(36-25-22(33-2)15-35-27(32)37-25)23-12-17-7-6-10-21(18-11-20(14-34-13-18)40-28(29,30)31)24(17)26(39)38(23)19-8-4-3-5-9-19/h3-16H,1H3,(H3,32,35,36,37)/t16-/m0/s1
InChIKeyXCGONALNZZUKGR-INIZCTEOSA-N
XLogP6.05
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Sonidegib
CID 24775005
3-methoxy-4-[[5-methyl-6-oxidanylidene-9-(2-phenylethyl)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42628533
N-(2-morpholinoethyl)-3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 44194683
Morpholino(3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)phenyl)methanone
CID 44194685
Sonidegib;LDE225; NVP-LDE 225
CID 53396339
6-(4-methylpiperazin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198923
3-methoxy-4-[[11-methyl-6-oxo-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 134457906
3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-8-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
CID 137631844
3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58539114
[4-(Dimethylamino)piperidin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58539335
6-(3-aminoazetidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198912
3-[8-(4-Methoxyphenyl)-7-oxo-2-piperazin-1-ylpteridin-6-yl]benzonitrile
CID 3232760

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one (CID 123247790) is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one is [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?
The InChIKey is XCGONALNZZUKGR-INIZCTEOSA-N. The full InChI is InChI=1S/C28H20F3N7O2/c1-16(36-25-22(33-2)15-35-27(32)37-25)23-12-17-7-6-10-21(18-11-20(14-34-13-18)40-28(29,30)31)24(17)26(39)38(23)19-8-4-3-5-9-19/h3-16H,1H3,(H3,32,35,36,37)/t16-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one?
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one has a molecular weight of 543.51 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 123247790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).