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

C23H22F3N7O3 — CID 11598548

IUPAC3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESCOC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2N)n1
InChIInChI=1S/C23H22F3N7O3/c1-11(10-35-2)29-22-31-16(13-7-6-12(8-14(13)27)23(24,25)26)9-18(32-22)36-17-5-3-4-15-19(17)33-20(28)21(34)30-15/h3-9,11H,10,27H2,1-2H3,(H2,28,33)(H,30,34)(H,29,31,32)/t11-/m0/s1
InChIKeyYQSRLPBNYNZCNV-NSHDSACASA-N
MW501.47 g/mol
LogP3.80
Rot. Bonds7

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

3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (PubChem CID 11598548) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
PubChem CID11598548
Molecular FormulaC23H22F3N7O3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC Name3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESCOC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2N)n1
InChIInChI=1S/C23H22F3N7O3/c1-11(10-35-2)29-22-31-16(13-7-6-12(8-14(13)27)23(24,25)26)9-18(32-22)36-17-5-3-4-15-19(17)33-20(28)21(34)30-15/h3-9,11H,10,27H2,1-2H3,(H2,28,33)(H,30,34)(H,29,31,32)/t11-/m0/s1
InChIKeyYQSRLPBNYNZCNV-NSHDSACASA-N
XLogP3.80
TPSA154.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-5-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,2-dihydroquinoxalin-2-one
CID 10453522
3-Amino-5-((2-((2-methoxyethyl)amino)-6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)oxy)quinoxalin-2(1H)-one
CID 24858024
(R)-3-Amino-5-(2-(1-methoxypropan-2-ylamino)-6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11569336
(S)-3-Amino-5-(2-(1-methoxypropan-2-ylamino)-6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11605493
3-Amino-5-(6-(2-((1-isobutylpiperidin-2-yl)methylamino)-6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858020
3-Amino-8-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,2-dihydroquinoxalin-2-one
CID 16748214
3-Amino-5-(6-(2-((R)-tetrahydrofuran-3-ylamino)-6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858169
3-Amino-5-(6-(2-(2-methoxyethylamino)-6-(trifluoromethyl)-pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858174
N-(2-(6-(3-Amino-2-oxo-1,2-dihydroquinoxalin-5-yloxy)pyrimidin-4-yl)-5-(trifluoromethyl)phenyl)picolinamide
CID 24860205
3-Amino-5-(6-(2-amino-6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24860206
3-amino-5-(6-(2-amino-6-(trifluoromethyl)pyridin-3-yl)-2-((S)-1-methoxypropan-2-ylamino)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11511709
3-amino-5-(2-((1-neopentylpiperidin-2-yl)methylamino)-6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858171

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The IUPAC name of 3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (CID 11598548) is 3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is COC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2N)n1.
What is the InChIKey of 3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The InChIKey is YQSRLPBNYNZCNV-NSHDSACASA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-11(10-35-2)29-22-31-16(13-7-6-12(8-14(13)27)23(24,25)26)9-18(32-22)36-17-5-3-4-15-19(17)33-20(28)21(34)30-15/h3-9,11H,10,27H2,1-2H3,(H2,28,33)(H,30,34)(H,29,31,32)/t11-/m0/s1.
What are the key properties of 3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one has a molecular weight of 501.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[6-[2-amino-4-(trifluoromethyl)phenyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is sourced from PubChem (CID 11598548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).