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

C33H40F3N7O2 — CID 69203292

IUPAC3-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
SMILESCC(C)CN(CC1CCCCN1CC(C)C)c1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C33H40F3N7O2/c1-20(2)17-42-15-6-5-8-24(42)19-43(18-21(3)4)32-39-26(22-11-13-23(14-12-22)33(34,35)36)16-28(40-32)45-27-10-7-9-25-29(27)41-30(37)31(44)38-25/h7,9-14,16,20-21,24H,5-6,8,15,17-19H2,1-4H3,(H2,37,41)(H,38,44)
InChIKeyJOXBHANOHBVMBZ-UHFFFAOYSA-N
MW623.72 g/mol
LogP6.75
Rot. Bonds10

About 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

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 (PubChem CID 69203292) has the molecular formula C33H40F3N7O2 and a molecular weight of 623.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID69203292
Molecular FormulaC33H40F3N7O2
Molecular Weight623.72 g/mol
Exact Mass623.32
IUPAC Name3-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
SMILESCC(C)CN(CC1CCCCN1CC(C)C)c1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C33H40F3N7O2/c1-20(2)17-42-15-6-5-8-24(42)19-43(18-21(3)4)32-39-26(22-11-13-23(14-12-22)33(34,35)36)16-28(40-32)45-27-10-7-9-25-29(27)41-30(37)31(44)38-25/h7,9-14,16,20-21,24H,5-6,8,15,17-19H2,1-4H3,(H2,37,41)(H,38,44)
InChIKeyJOXBHANOHBVMBZ-UHFFFAOYSA-N
XLogP6.75
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CN(CC1CCCCN1CC(C)C)c1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 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?
The InChIKey is JOXBHANOHBVMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N7O2/c1-20(2)17-42-15-6-5-8-24(42)19-43(18-21(3)4)32-39-26(22-11-13-23(14-12-22)33(34,35)36)16-28(40-32)45-27-10-7-9-25-29(27)41-30(37)31(44)38-25/h7,9-14,16,20-21,24H,5-6,8,15,17-19H2,1-4H3,(H2,37,41)(H,38,44).
What are the key properties of 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?
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 has a molecular weight of 623.72 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69203292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).