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

C34H34F5N7O5 — CID 68703326

IUPAC3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-ethoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(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/C32H33F2N7O3.C2HF3O2/c1-5-44-22-13-11-21(12-14-22)37-30(42)20-10-9-19(2)23(17-20)27-24-18-36-32(43)41(28-25(33)7-6-8-26(28)34)29(24)39-31(38-27)35-15-16-40(3)4;3-2(4,5)1(6)7/h6-14,17H,5,15-16,18H2,1-4H3,(H,36,43)(H,37,42)(H,35,38,39);(H,6,7)
InChIKeyHZHXDOHZWCRSSR-UHFFFAOYSA-N
MW715.68 g/mol
LogP6.35
Rot. Bonds10

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-ethoxyphenyl)-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-ethoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 68703326) has the molecular formula C34H34F5N7O5 and a molecular weight of 715.68 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-ethoxyphenyl)-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-ethoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID68703326
Molecular FormulaC34H34F5N7O5
Molecular Weight715.68 g/mol
Exact Mass715.25
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-ethoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(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/C32H33F2N7O3.C2HF3O2/c1-5-44-22-13-11-21(12-14-22)37-30(42)20-10-9-19(2)23(17-20)27-24-18-36-32(43)41(28-25(33)7-6-8-26(28)34)29(24)39-31(38-27)35-15-16-40(3)4;3-2(4,5)1(6)7/h6-14,17H,5,15-16,18H2,1-4H3,(H,36,43)(H,37,42)(H,35,38,39);(H,6,7)
InChIKeyHZHXDOHZWCRSSR-UHFFFAOYSA-N
XLogP6.35
TPSA149.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.68
LogP ≤ 56.35
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-ethoxyphenyl)-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
US9670214, Table 16.22
CID 42635091
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-(3,4-Difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
CID 122190870
N-(4-methoxyphenyl)-6-methyl-2-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}pyrimidin-4-amine
CID 27477820
[4-(4-Fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
CID 122190832
[4-(3-Fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
CID 122190868
[4-[6-(4-Methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 122190871
[4-[6-(4-Methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 122190872
N-(2-(4-fluorophenyl)-4-((4-(piperidin-4-ylmethoxy)phenyl)amino)quinazolin-6-yl)-2-naphthamide
CID 168377227

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-ethoxyphenyl)-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-ethoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid (CID 68703326) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid is CCOc1ccc(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-ethoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HZHXDOHZWCRSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N7O3.C2HF3O2/c1-5-44-22-13-11-21(12-14-22)37-30(42)20-10-9-19(2)23(17-20)27-24-18-36-32(43)41(28-25(33)7-6-8-26(28)34)29(24)39-31(38-27)35-15-16-40(3)4;3-2(4,5)1(6)7/h6-14,17H,5,15-16,18H2,1-4H3,(H,36,43)(H,37,42)(H,35,38,39);(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-ethoxyphenyl)-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-ethoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 715.68 g/mol, XLogP of 6.35, 10 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-ethoxyphenyl)-4-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68703326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).