1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C89H67F14N35O6 — CID 165020169

IUPAC1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCn1cc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4ncn[nH]4)cc3)C2=O)ccc1=O.O=C1N(c2ccc3ncccc3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(-c2ncn[nH]2)cc1.O=C1N(c2ccc3nccn3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(-c2ncn[nH]2)cc1.O=C1N(c2ccnnc2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H18F3N9O.C23H17F3N10O.C22H18F3N9O2.C19H14F5N7O2/c26-25(27,28)13-31-23-30-11-17-12-36(19-7-8-20-16(10-19)2-1-9-29-20)24(38)37(22(17)34-23)18-5-3-15(4-6-18)21-32-14-33-35-21;24-23(25,26)12-29-21-28-9-15-10-35(17-5-6-18-27-7-8-34(18)11-17)22(37)36(20(15)32-21)16-3-1-14(2-4-16)19-30-13-31-33-19;1-32-10-16(6-7-17(32)35)33-9-14-8-26-20(27-11-22(23,24)25)30-19(14)34(21(33)36)15-4-2-13(3-5-15)18-28-12-29-31-18;20-16(21)33-14-3-1-12(2-4-14)31-15-11(7-25-17(29-15)26-10-19(22,23)24)9-30(18(31)32)13-5-6-27-28-8-13/h1-11,14H,12-13H2,(H,30,31,34)(H,32,33,35);1-9,11,13H,10,12H2,(H,28,29,32)(H,30,31,33);2-8,10,12H,9,11H2,1H3,(H,26,27,30)(H,28,29,31);1-8,16H,9-10H2,(H,25,26,29)
InChIKeyLARWZRBKNZSQQY-UHFFFAOYSA-N
MW1988.73 g/mol
LogP16.56
Rot. Bonds21

About 1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165020169) has the molecular formula C89H67F14N35O6 and a molecular weight of 1988.73 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID165020169
Molecular FormulaC89H67F14N35O6
Molecular Weight1988.73 g/mol
Exact Mass1987.58
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCn1cc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4ncn[nH]4)cc3)C2=O)ccc1=O.O=C1N(c2ccc3ncccc3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(-c2ncn[nH]2)cc1.O=C1N(c2ccc3nccn3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(-c2ncn[nH]2)cc1.O=C1N(c2ccnnc2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H18F3N9O.C23H17F3N10O.C22H18F3N9O2.C19H14F5N7O2/c26-25(27,28)13-31-23-30-11-17-12-36(19-7-8-20-16(10-19)2-1-9-29-20)24(38)37(22(17)34-23)18-5-3-15(4-6-18)21-32-14-33-35-21;24-23(25,26)12-29-21-28-9-15-10-35(17-5-6-18-27-7-8-34(18)11-17)22(37)36(20(15)32-21)16-3-1-14(2-4-16)19-30-13-31-33-19;1-32-10-16(6-7-17(32)35)33-9-14-8-26-20(27-11-22(23,24)25)30-19(14)34(21(33)36)15-4-2-13(3-5-15)18-28-12-29-31-18;20-16(21)33-14-3-1-12(2-4-14)31-15-11(7-25-17(29-15)26-10-19(22,23)24)9-30(18(31)32)13-5-6-27-28-8-13/h1-11,14H,12-13H2,(H,30,31,34)(H,32,33,35);1-9,11,13H,10,12H2,(H,28,29,32)(H,30,31,33);2-8,10,12H,9,11H2,1H3,(H,26,27,30)(H,28,29,31);1-8,16H,9-10H2,(H,25,26,29)
InChIKeyLARWZRBKNZSQQY-UHFFFAOYSA-N
XLogP16.56
TPSA457.35 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001988.73
LogP ≤ 516.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Analyze 1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-6-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-amine;6-(2,4-dimethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrazin-2-amine;5-N-(4-methoxyphenyl)-3-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrazine-2,5-diamine;6-(2-methyl-4-nitrobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 157207523
3-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine;2-N-[4-(difluoromethoxy)phenyl]-6-(2-ethylpyrazolo[1,5-a]pyridin-3-yl)-1,3,5-triazine-2,4-diamine;3-(2-ethyl-6-fluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine;3-(6-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
CID 157910137
9-(2-aminopyrimidin-5-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluoro-3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 158061529
N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidin-4-amine;2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;N-(4-methoxyphenyl)-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-4-amine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;N-(4-methylphenyl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-amine
CID 158071324
4-N-[4-(difluoromethoxy)phenyl]-6-N-(2-methoxyethyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;6-N-(2-methoxyethyl)-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-[[2-(2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol;N-[4-(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-4-amine
CID 158423032
1-[4-(3-Aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-(4-ethylphenyl)urea;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(3-methoxyphenyl)urea;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(3-methylphenyl)urea;1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-(4-methylphenyl)urea;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-phenylurea;1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 158773519
N-[4-(difluoromethoxy)phenyl]-6-[2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrazin-2-amine;N-[4-(difluoromethoxy)phenyl]-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-amine;6-(2-ethylimidazo[4,5-b]pyridin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine;N-[4-(trifluoromethoxy)phenyl]-6-[2-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrazin-2-amine
CID 159047998
6-[2-cyclopropyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-[4-(difluoromethoxy)phenyl]pyrazin-2-amine;6-[2-cyclopropyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-[4-(trifluoromethoxy)phenyl]pyrazin-2-amine;N-[4-(difluoromethoxy)phenyl]-6-(6,8-difluoro-2-methylimidazo[1,2-a]pyridin-3-yl)pyrazin-2-amine;6-(6,8-difluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 159250760
4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2,6,8-trimethylimidazo[1,2-a]pyrazin-3-yl)pyrimidine-4,6-diamine;5-fluoro-4-N-[4-(trifluoromethyl)phenyl]-2-(2,6,8-trimethylimidazo[1,2-a]pyrazin-3-yl)pyrimidine-4,6-diamine;5-methyl-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 159274557
N-benzyl-2-methyl-3-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-5-amine;1-[3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;6-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate
CID 159291145
6-(5-amino-2-methylpyrazolo[1,5-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;3-[6-amino-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,5,6-trimethylpyrazolo[1,5-c]pyrimidin-7-one;6-(2-cyclopropylbenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine;2-N-[4-(difluoromethoxy)phenyl]-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-3-hydroxypyrimidin-3-ium-2,4-diamine;6-(2-ethylbenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine;6-(2-ethyl-6-fluorobenzimidazol-1-yl)-3-hydroxy-2-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-2,4-diamine
CID 159390393
2-(2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(2,6,8-trimethylimidazo[1,2-a]pyrazin-3-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;5-fluoro-2-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 159439522

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165020169) is 1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is Cn1cc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4ncn[nH]4)cc3)C2=O)ccc1=O.O=C1N(c2ccc3ncccc3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(-c2ncn[nH]2)cc1.O=C1N(c2ccc3nccn3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(-c2ncn[nH]2)cc1.O=C1N(c2ccnnc2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is LARWZRBKNZSQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N9O.C23H17F3N10O.C22H18F3N9O2.C19H14F5N7O2/c26-25(27,28)13-31-23-30-11-17-12-36(19-7-8-20-16(10-19)2-1-9-29-20)24(38)37(22(17)34-23)18-5-3-15(4-6-18)21-32-14-33-35-21;24-23(25,26)12-29-21-28-9-15-10-35(17-5-6-18-27-7-8-34(18)11-17)22(37)36(20(15)32-21)16-3-1-14(2-4-16)19-30-13-31-33-19;1-32-10-16(6-7-17(32)35)33-9-14-8-26-20(27-11-22(23,24)25)30-19(14)34(21(33)36)15-4-2-13(3-5-15)18-28-12-29-31-18;20-16(21)33-14-3-1-12(2-4-14)31-15-11(7-25-17(29-15)26-10-19(22,23)24)9-30(18(31)32)13-5-6-27-28-8-13/h1-11,14H,12-13H2,(H,30,31,34)(H,32,33,35);1-9,11,13H,10,12H2,(H,28,29,32)(H,30,31,33);2-8,10,12H,9,11H2,1H3,(H,26,27,30)(H,28,29,31);1-8,16H,9-10H2,(H,25,26,29).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1988.73 g/mol, XLogP of 16.56, 21 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-pyridazin-4-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-imidazo[1,2-a]pyridin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1-methyl-6-oxo-3-pyridinyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-quinolin-6-yl-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165020169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).