3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one

C30H34F3N7O2 — CID 24858171

IUPAC3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESCC(C)(C)CN1CCCCC1CNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C30H34F3N7O2/c1-29(2,3)17-40-14-5-4-7-20(40)16-35-28-37-22(18-10-12-19(13-11-18)30(31,32)33)15-24(38-28)42-23-9-6-8-21-25(23)39-26(34)27(41)36-21/h6,8-13,15,20H,4-5,7,14,16-17H2,1-3H3,(H2,34,39)(H,36,41)(H,35,37,38)
InChIKeyLOFLHDZWTMTTOF-UHFFFAOYSA-N
MW581.64 g/mol
LogP6.09
Rot. Bonds7

About 3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one

3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (PubChem CID 24858171) has the molecular formula C30H34F3N7O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is 3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
PubChem CID24858171
Molecular FormulaC30H34F3N7O2
Molecular Weight581.64 g/mol
Exact Mass581.27
IUPAC Name3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESCC(C)(C)CN1CCCCC1CNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C30H34F3N7O2/c1-29(2,3)17-40-14-5-4-7-20(40)16-35-28-37-22(18-10-12-19(13-11-18)30(31,32)33)15-24(38-28)42-23-9-6-8-21-25(23)39-26(34)27(41)36-21/h6,8-13,15,20H,4-5,7,14,16-17H2,1-3H3,(H2,34,39)(H,36,41)(H,35,37,38)
InChIKeyLOFLHDZWTMTTOF-UHFFFAOYSA-N
XLogP6.09
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one with MolForge

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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-(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-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The IUPAC name of 3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (CID 24858171) is 3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is CC(C)(C)CN1CCCCC1CNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The InChIKey is LOFLHDZWTMTTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2/c1-29(2,3)17-40-14-5-4-7-20(40)16-35-28-37-22(18-10-12-19(13-11-18)30(31,32)33)15-24(38-28)42-23-9-6-8-21-25(23)39-26(34)27(41)36-21/h6,8-13,15,20H,4-5,7,14,16-17H2,1-3H3,(H2,34,39)(H,36,41)(H,35,37,38).
What are the key properties of 3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
3-amino-5-[2-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one has a molecular weight of 581.64 g/mol, XLogP of 6.09, 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-[[1-(2,2-dimethylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is sourced from PubChem (CID 24858171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).