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

C28H20F3N7O2 — CID 71276130

IUPAC2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](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)/t16-/m0/s1
InChIKeyASWSPPSHTXAPNE-INIZCTEOSA-N
MW543.51 g/mol
LogP5.37
Rot. Bonds6

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

2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71276130) has the molecular formula C28H20F3N7O2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71276130
Molecular FormulaC28H20F3N7O2
Molecular Weight543.51 g/mol
Exact Mass543.16
IUPAC Name2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](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)/t16-/m0/s1
InChIKeyASWSPPSHTXAPNE-INIZCTEOSA-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 71276130) is 2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ASWSPPSHTXAPNE-INIZCTEOSA-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)/t16-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]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-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71276130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).