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

C25H24F3N7O2 — CID 58612058

IUPAC3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESNc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCC4CCCCN4)n3)cccc2[nH]c1=O
InChIInChI=1S/C25H24F3N7O2/c26-25(27,28)15-9-7-14(8-10-15)18-12-20(34-24(33-18)31-13-16-4-1-2-11-30-16)37-19-6-3-5-17-21(19)35-22(29)23(36)32-17/h3,5-10,12,16,30H,1-2,4,11,13H2,(H2,29,35)(H,32,36)(H,31,33,34)
InChIKeyCRYCDXQVELGVHG-UHFFFAOYSA-N
MW511.51 g/mol
LogP4.33
Rot. Bonds6

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

3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (PubChem CID 58612058) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
PubChem CID58612058
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESNc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCC4CCCCN4)n3)cccc2[nH]c1=O
InChIInChI=1S/C25H24F3N7O2/c26-25(27,28)15-9-7-14(8-10-15)18-12-20(34-24(33-18)31-13-16-4-1-2-11-30-16)37-19-6-3-5-17-21(19)35-22(29)23(36)32-17/h3,5-10,12,16,30H,1-2,4,11,13H2,(H2,29,35)(H,32,36)(H,31,33,34)
InChIKeyCRYCDXQVELGVHG-UHFFFAOYSA-N
XLogP4.33
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-5-[2-[[1-(2-methylpropyl)piperidin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
CID 58612037
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
(2S)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
CID 58691421
2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
CID 69201887
tert-butyl (2S,5S)-2-[[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]-2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 69201995
(2R)-N-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-(2-methylpropyl)piperidine-2-carboxamide
CID 69330699
(2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
CID 69330738
N-[4-[2-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 87732124
N-[4-[2-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 58612030
N-[4-[2-(1H-benzimidazol-2-ylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
CID 11656988
3-N-[[(2S)-piperidin-2-yl]methyl]quinoxaline-2,3-diamine
CID 97165179
N-(piperidin-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 106633280

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The IUPAC name of 3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (CID 58612058) is 3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCC4CCCCN4)n3)cccc2[nH]c1=O.
What is the InChIKey of 3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The InChIKey is CRYCDXQVELGVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c26-25(27,28)15-9-7-14(8-10-15)18-12-20(34-24(33-18)31-13-16-4-1-2-11-30-16)37-19-6-3-5-17-21(19)35-22(29)23(36)32-17/h3,5-10,12,16,30H,1-2,4,11,13H2,(H2,29,35)(H,32,36)(H,31,33,34).
What are the key properties of 3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one has a molecular weight of 511.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(piperidin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is sourced from PubChem (CID 58612058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).