1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one

C32H31F3N4O3 — CID 159344321

IUPAC1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1OC
InChIInChI=1S/C32H31F3N4O3/c1-5-28(41)27-19-24(8-11-29(27)42-4)37-31-36-13-12-30(38-31)39(3)25-9-6-21(7-10-25)17-26(40)18-22-14-20(2)15-23(16-22)32(33,34)35/h6-16,19H,5,17-18H2,1-4H3,(H,36,37,38)
InChIKeyUREOUWFEWNDXPF-UHFFFAOYSA-N
MW576.62 g/mol
LogP7.27
Rot. Bonds11

About 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one

1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 159344321) has the molecular formula C32H31F3N4O3 and a molecular weight of 576.62 g/mol. Its IUPAC name is 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
PubChem CID159344321
Molecular FormulaC32H31F3N4O3
Molecular Weight576.62 g/mol
Exact Mass576.23
IUPAC Name1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1OC
InChIInChI=1S/C32H31F3N4O3/c1-5-28(41)27-19-24(8-11-29(27)42-4)37-31-36-13-12-30(38-31)39(3)25-9-6-21(7-10-25)17-26(40)18-22-14-20(2)15-23(16-22)32(33,34)35/h6-16,19H,5,17-18H2,1-4H3,(H,36,37,38)
InChIKeyUREOUWFEWNDXPF-UHFFFAOYSA-N
XLogP7.27
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one
CID 159689692
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one
CID 149217520
4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine
CID 157495271
4-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 160740870
1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 159478859
4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine
CID 158334206
2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294804
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10289716
2-N-(3,4-dimethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902020
1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one
CID 158161368
1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
CID 134296115
4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
CID 162052260

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one (CID 159344321) is 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one is CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1OC.
What is the InChIKey of 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is UREOUWFEWNDXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O3/c1-5-28(41)27-19-24(8-11-29(27)42-4)37-31-36-13-12-30(38-31)39(3)25-9-6-21(7-10-25)17-26(40)18-22-14-20(2)15-23(16-22)32(33,34)35/h6-16,19H,5,17-18H2,1-4H3,(H,36,37,38).
What are the key properties of 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?
1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 576.62 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 159344321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).