3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one

C26H20F3N7O2 — CID 24860064

IUPAC3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESCC(Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccn1
InChIInChI=1S/C26H20F3N7O2/c1-14(17-5-2-3-12-31-17)32-25-34-19(15-8-10-16(11-9-15)26(27,28)29)13-21(35-25)38-20-7-4-6-18-22(20)36-23(30)24(37)33-18/h2-14H,1H3,(H2,30,36)(H,33,37)(H,32,34,35)
InChIKeyCAIHVDZFWAZXHI-UHFFFAOYSA-N
MW519.49 g/mol
LogP5.34
Rot. Bonds6

About 3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one

3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (PubChem CID 24860064) has the molecular formula C26H20F3N7O2 and a molecular weight of 519.49 g/mol. Its IUPAC name is 3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
PubChem CID24860064
Molecular FormulaC26H20F3N7O2
Molecular Weight519.49 g/mol
Exact Mass519.16
IUPAC Name3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESCC(Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccn1
InChIInChI=1S/C26H20F3N7O2/c1-14(17-5-2-3-12-31-17)32-25-34-19(15-8-10-16(11-9-15)26(27,28)29)13-21(35-25)38-20-7-4-6-18-22(20)36-23(30)24(37)33-18/h2-14H,1H3,(H2,30,36)(H,33,37)(H,32,34,35)
InChIKeyCAIHVDZFWAZXHI-UHFFFAOYSA-N
XLogP5.34
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
CID 58612037
3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
CID 58612058
4-(aminomethyl)-N-(1-pyridin-2-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 68761295
3-amino-5-[2-[2-methylpropyl-[[1-(2-methylpropyl)piperidin-2-yl]methyl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
CID 69203292
2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
CID 69201887
(2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
CID 58691421
tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 69201995
(2R)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)piperidine-2-carboxamide
CID 69330699
N-(1-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 43192853
(2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
CID 69330738
N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 11656988
6-N-(1-pyridin-2-ylethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717521

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The IUPAC name of 3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (CID 24860064) is 3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is CC(Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccn1.
What is the InChIKey of 3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The InChIKey is CAIHVDZFWAZXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O2/c1-14(17-5-2-3-12-31-17)32-25-34-19(15-8-10-16(11-9-15)26(27,28)29)13-21(35-25)38-20-7-4-6-18-22(20)36-23(30)24(37)33-18/h2-14H,1H3,(H2,30,36)(H,33,37)(H,32,34,35).
What are the key properties of 3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one has a molecular weight of 519.49 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(1-pyridin-2-ylethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is sourced from PubChem (CID 24860064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).