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

C22H21F3N8O3 — CID 11511709

IUPAC3-amino-5-[6-[2-amino-6-(trifluoromethyl)-3-pyridinyl]-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)nc2N)n1
InChIInChI=1S/C22H21F3N8O3/c1-10(9-35-2)28-21-30-13(11-6-7-15(22(23,24)25)31-18(11)26)8-16(32-21)36-14-5-3-4-12-17(14)33-19(27)20(34)29-12/h3-8,10H,9H2,1-2H3,(H2,26,31)(H2,27,33)(H,29,34)(H,28,30,32)/t10-/m0/s1
InChIKeyNVGCLOHABULKAE-JTQLQIEISA-N
MW502.46 g/mol
LogP3.20
Rot. Bonds7

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

3-amino-5-[6-[2-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (PubChem CID 11511709) has the molecular formula C22H21F3N8O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is 3-amino-5-[6-[2-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-amino-5-[6-[2-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
PubChem CID11511709
Molecular FormulaC22H21F3N8O3
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC Name3-amino-5-[6-[2-amino-6-(trifluoromethyl)-3-pyridinyl]-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)nc2N)n1
InChIInChI=1S/C22H21F3N8O3/c1-10(9-35-2)28-21-30-13(11-6-7-15(22(23,24)25)31-18(11)26)8-16(32-21)36-14-5-3-4-12-17(14)33-19(27)20(34)29-12/h3-8,10H,9H2,1-2H3,(H2,26,31)(H2,27,33)(H,29,34)(H,28,30,32)/t10-/m0/s1
InChIKeyNVGCLOHABULKAE-JTQLQIEISA-N
XLogP3.20
TPSA166.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

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
4-[2-(Ethylamino)quinazolin-4-yl]-7-methoxy-1,3-dihydroquinoxalin-2-one
CID 137653815
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
3-Amino-5-(6-(2-amino-6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24860206
7-Methoxy-4-[2-(methylamino)quinazolin-4-yl]-1,3-dihydroquinoxalin-2-one
CID 137650154
3-Amino-5-(6-(2-amino-4-(trifluoromethyl)phenyl)-2-((S)-1-methoxypropan-2-ylamino)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11598548

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[6-[2-amino-6-(trifluoromethyl)-3-pyridinyl]-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-6-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (CID 11511709) is 3-amino-5-[6-[2-amino-6-(trifluoromethyl)-3-pyridinyl]-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-6-(trifluoromethyl)-3-pyridinyl]-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-6-(trifluoromethyl)-3-pyridinyl]-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)nc2N)n1.
What is the InChIKey of 3-amino-5-[6-[2-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The InChIKey is NVGCLOHABULKAE-JTQLQIEISA-N. The full InChI is InChI=1S/C22H21F3N8O3/c1-10(9-35-2)28-21-30-13(11-6-7-15(22(23,24)25)31-18(11)26)8-16(32-21)36-14-5-3-4-12-17(14)33-19(27)20(34)29-12/h3-8,10H,9H2,1-2H3,(H2,26,31)(H2,27,33)(H,29,34)(H,28,30,32)/t10-/m0/s1.
What are the key properties of 3-amino-5-[6-[2-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
3-amino-5-[6-[2-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one has a molecular weight of 502.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[6-[2-amino-6-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is sourced from PubChem (CID 11511709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).