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

C23H21F3N6O3 — CID 11605493

IUPAC3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]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)cc2)n1
InChIInChI=1S/C23H21F3N6O3/c1-12(11-34-2)28-22-30-16(13-6-8-14(9-7-13)23(24,25)26)10-18(31-22)35-17-5-3-4-15-19(17)32-20(27)21(33)29-15/h3-10,12H,11H2,1-2H3,(H2,27,32)(H,29,33)(H,28,30,31)/t12-/m0/s1
InChIKeyJRFCLGQHXPJZTB-LBPRGKRZSA-N
MW486.45 g/mol
LogP4.22
Rot. Bonds7

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

3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (PubChem CID 11605493) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
PubChem CID11605493
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]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)cc2)n1
InChIInChI=1S/C23H21F3N6O3/c1-12(11-34-2)28-22-30-16(13-6-8-14(9-7-13)23(24,25)26)10-18(31-22)35-17-5-3-4-15-19(17)32-20(27)21(33)29-15/h3-10,12H,11H2,1-2H3,(H2,27,32)(H,29,33)(H,28,30,31)/t12-/m0/s1
InChIKeyJRFCLGQHXPJZTB-LBPRGKRZSA-N
XLogP4.22
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
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-(6-(2-amino-4-(trifluoromethyl)phenyl)-2-((S)-1-methoxypropan-2-ylamino)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 11598548
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-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The IUPAC name of 3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (CID 11605493) is 3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]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)cc2)n1.
What is the InChIKey of 3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The InChIKey is JRFCLGQHXPJZTB-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-12(11-34-2)28-22-30-16(13-6-8-14(9-7-13)23(24,25)26)10-18(31-22)35-17-5-3-4-15-19(17)32-20(27)21(33)29-15/h3-10,12H,11H2,1-2H3,(H2,27,32)(H,29,33)(H,28,30,31)/t12-/m0/s1.
What are the key properties of 3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one has a molecular weight of 486.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is sourced from PubChem (CID 11605493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).