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

C54H54F4N14O6 — CID 158818259

IUPAC3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
SMILESCOc1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cn1.Cc1ccc(C(=O)O)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C30H30F2N8O3.C24H24F2N6O3/c1-17-8-9-18(28(41)36-19-10-11-24(43-4)34-15-19)14-20(17)25-21-16-35-30(42)40(26-22(31)6-5-7-23(26)32)27(21)38-29(37-25)33-12-13-39(2)3;1-13-7-8-14(22(33)34)11-15(13)19-16-12-28-24(35)32(20-17(25)5-4-6-18(20)26)21(16)30-23(29-19)27-9-10-31(2)3/h5-11,14-15H,12-13,16H2,1-4H3,(H,35,42)(H,36,41)(H,33,37,38);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30)
InChIKeyIVNVNXPHFBZLIR-UHFFFAOYSA-N
MW1071.11 g/mol
LogP8.48
Rot. Bonds16

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

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (PubChem CID 158818259) has the molecular formula C54H54F4N14O6 and a molecular weight of 1071.11 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-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic 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-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
PubChem CID158818259
Molecular FormulaC54H54F4N14O6
Molecular Weight1071.11 g/mol
Exact Mass1070.43
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
SMILESCOc1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cn1.Cc1ccc(C(=O)O)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C30H30F2N8O3.C24H24F2N6O3/c1-17-8-9-18(28(41)36-19-10-11-24(43-4)34-15-19)14-20(17)25-21-16-35-30(42)40(26-22(31)6-5-7-23(26)32)27(21)38-29(37-25)33-12-13-39(2)3;1-13-7-8-14(22(33)34)11-15(13)19-16-12-28-24(35)32(20-17(25)5-4-6-18(20)26)21(16)30-23(29-19)27-9-10-31(2)3/h5-11,14-15H,12-13,16H2,1-4H3,(H,35,42)(H,36,41)(H,33,37,38);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30)
InChIKeyIVNVNXPHFBZLIR-UHFFFAOYSA-N
XLogP8.48
TPSA235.30 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001071.11
LogP ≤ 58.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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

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Related Compounds

(2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl]-[5-(2-carboxyethyl)-pyrimidin-2-yl]}amino-2-ethyl-6-methoxy-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 16725629
3-({3-(Aminocarbonyl)-7-[2,4-bis(methyloxy)-5-pyrimidinyl]-4-quinolinyl}amino)-5-[2-(methyloxy)-6-(trifluoromethyl)-4-pyridinyl]benzoic acid
CID 57335250
4-[8-[[6-Ethoxy-5-(trifluoromethyl)pyridin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]-3-(trifluoromethyl)benzoic acid
CID 58645792
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide
CID 59208093
3-[1-ethyl-7-[(6-methylpyridin-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
CID 59711907
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
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
(2R,4S)-4-{(3-carboxy-5-trifluoromethylbenzyl)-[5-(morpholin-4-yl)pyrimidin-2-yl]}amino-2-ethyl-6-methoxy-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 68717324
(2R,4S)-2-ethyl-6-methoxy-4-{(3-methoxycarbonyl-5-trifluoromethylbenzyl)-[5-(morpholin-4-yl)pyrimidin-2-yl]}amino-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 68717464
3-[(1S)-1-[[2-amino-5-(4-fluoro-3-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71274118
3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71276033
3-[1-[[2-Amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78047118

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-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic 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-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (CID 158818259) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic 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-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic 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-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is COc1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cn1.Cc1ccc(C(=O)O)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.
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-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?
The InChIKey is IVNVNXPHFBZLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N8O3.C24H24F2N6O3/c1-17-8-9-18(28(41)36-19-10-11-24(43-4)34-15-19)14-20(17)25-21-16-35-30(42)40(26-22(31)6-5-7-23(26)32)27(21)38-29(37-25)33-12-13-39(2)3;1-13-7-8-14(22(33)34)11-15(13)19-16-12-28-24(35)32(20-17(25)5-4-6-18(20)26)21(16)30-23(29-19)27-9-10-31(2)3/h5-11,14-15H,12-13,16H2,1-4H3,(H,35,42)(H,36,41)(H,33,37,38);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30).
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-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid has a molecular weight of 1071.11 g/mol, XLogP of 8.48, 16 rotatable bonds, 6 hydrogen bond donors, and 14 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-(6-methoxy-3-pyridinyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is sourced from PubChem (CID 158818259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).