3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid

C33H32F5N7O5 — CID 68588557

IUPAC3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H31F2N7O3.C2HF3O2/c1-18-8-9-19(29(41)36-20-10-12-21(43-4)13-11-20)16-22(18)26-23-17-35-31(42)40(27-24(32)6-5-7-25(27)33)28(23)38-30(37-26)34-14-15-39(2)3;3-2(4,5)1(6)7/h5-13,16H,14-15,17H2,1-4H3,(H,35,42)(H,36,41)(H,34,37,38);(H,6,7)
InChIKeySXXLRIQLYJOGGR-UHFFFAOYSA-N
MW701.65 g/mol
LogP5.96
Rot. Bonds9

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 68588557) has the molecular formula C33H32F5N7O5 and a molecular weight of 701.65 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID68588557
Molecular FormulaC33H32F5N7O5
Molecular Weight701.65 g/mol
Exact Mass701.24
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H31F2N7O3.C2HF3O2/c1-18-8-9-19(29(41)36-20-10-12-21(43-4)13-11-20)16-22(18)26-23-17-35-31(42)40(27-24(32)6-5-7-25(27)33)28(23)38-30(37-26)34-14-15-39(2)3;3-2(4,5)1(6)7/h5-13,16H,14-15,17H2,1-4H3,(H,35,42)(H,36,41)(H,34,37,38);(H,6,7)
InChIKeySXXLRIQLYJOGGR-UHFFFAOYSA-N
XLogP5.96
TPSA149.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.65
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(2-morpholinoethyl)-3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 44194683
2-[(4-methoxyphenyl)amino]-N-{3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl}quinoline-4-carboxamide
CID 16034361
(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44528064
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzamide
CID 122190823
US9670214, Table 16.22
CID 42635091
(2S)-N-(4-methoxyphenyl)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527823
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(4-methoxyphenyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527847
N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 122190820
3,4-difluoro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide
CID 122190828
[4-(2-Fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
CID 122190830
[4-[6-(3-Methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 118722080
[4-(3,4-Difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
CID 122190870

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid (CID 68588557) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is SXXLRIQLYJOGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O3.C2HF3O2/c1-18-8-9-19(29(41)36-20-10-12-21(43-4)13-11-20)16-22(18)26-23-17-35-31(42)40(27-24(32)6-5-7-25(27)33)28(23)38-30(37-26)34-14-15-39(2)3;3-2(4,5)1(6)7/h5-13,16H,14-15,17H2,1-4H3,(H,35,42)(H,36,41)(H,34,37,38);(H,6,7).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid?
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 701.65 g/mol, XLogP of 5.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68588557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).