1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one

C69H63ClF6N18O7 — CID 164961548

IUPAC1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one
SMILESCOc1ccc(N2Cc3ncc(NCC(F)(F)F)nc3N(c3ccc(Cl)cc3)C2=O)cc1.[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nc(C)n(C)c4c3)Cc3c(C)nc(NCC(F)(F)F)nc32)cc1.[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3ncc(OCC)nc32)cc1
InChIInChI=1S/C25H24F3N7O2.C23H22N6O3.C21H17ClF3N5O2/c1-14-19-12-34(17-7-10-20-21(11-17)33(3)15(2)31-20)24(36)35(16-5-8-18(37-4)9-6-16)22(19)32-23(30-14)29-13-25(26,27)28;1-4-32-21-12-24-20-14-28(17-7-10-19-15(11-17)13-27(2)26-19)23(30)29(22(20)25-21)16-5-8-18(31-3)9-6-16;1-32-16-8-6-14(7-9-16)29-11-17-19(28-18(10-26-17)27-12-21(23,24)25)30(20(29)31)15-4-2-13(22)3-5-15/h5-11H,12-13H2,1-4H3,(H,29,30,32);5-13H,4,14H2,1-3H3;2-10H,11-12H2,1H3,(H,27,28)/i4D3;3D3;
InChIKeyBXFOPXBNBGJPDM-HEXPIUNQSA-N
MW1411.86 g/mol
LogP14.68
Rot. Bonds17

About 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one

1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one (PubChem CID 164961548) has the molecular formula C69H63ClF6N18O7 and a molecular weight of 1411.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one
PubChem CID164961548
Molecular FormulaC69H63ClF6N18O7
Molecular Weight1411.86 g/mol
Exact Mass1410.51
IUPAC Name1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one
SMILESCOc1ccc(N2Cc3ncc(NCC(F)(F)F)nc3N(c3ccc(Cl)cc3)C2=O)cc1.[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nc(C)n(C)c4c3)Cc3c(C)nc(NCC(F)(F)F)nc32)cc1.[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3ncc(OCC)nc32)cc1
InChIInChI=1S/C25H24F3N7O2.C23H22N6O3.C21H17ClF3N5O2/c1-14-19-12-34(17-7-10-20-21(11-17)33(3)15(2)31-20)24(36)35(16-5-8-18(37-4)9-6-16)22(19)32-23(30-14)29-13-25(26,27)28;1-4-32-21-12-24-20-14-28(17-7-10-19-15(11-17)13-27(2)26-19)23(30)29(22(20)25-21)16-5-8-18(31-3)9-6-16;1-32-16-8-6-14(7-9-16)29-11-17-19(28-18(10-26-17)27-12-21(23,24)25)30(20(29)31)15-4-2-13(22)3-5-15/h5-11H,12-13H2,1-4H3,(H,29,30,32);5-13H,4,14H2,1-3H3;2-10H,11-12H2,1H3,(H,27,28)/i4D3;3D3;
InChIKeyBXFOPXBNBGJPDM-HEXPIUNQSA-N
XLogP14.68
TPSA244.61 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001411.86
LogP ≤ 514.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one with MolForge

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-pyrazol-1-ylquinoxalin-6-yl)oxyphenyl]urea;1-(3-fluorophenyl)-3-[4-fluoro-3-[3-(piperazin-1-ylmethyl)quinoxalin-6-yl]oxyphenyl]urea;1-(4-fluorophenyl)-3-[4-fluoro-3-[3-(piperazin-1-ylmethyl)quinoxalin-6-yl]oxyphenyl]urea
CID 89719555
N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159971354
4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethyl-5-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethyl-5-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-fluoropyrimidine-4,6-diamine;2-(2-ethyl-5-fluoropyrazolo[1,5-a]pyridin-3-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 163695382
7-(2,2-difluoroethoxy)-1-(1H-indazol-5-yl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2,3-dimethylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one;1-[4-(trideuteriomethoxy)phenyl]-3-[2-(trideuteriomethyl)indazol-5-yl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 164990171
1-[4-(difluoromethoxy)phenyl]-7-(ethylamino)-3-(3-methylbenzimidazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;1-[6-(difluoromethoxy)-3-pyridinyl]-7-ethoxy-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide
CID 164996492
6-chloro-7-(2,2-difluoroethoxy)-1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-4H-quinazolin-2-one;1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(4-methoxyphenyl)-4H-pyrido[3,2-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(2-methylindazol-5-yl)-4H-pyrido[3,2-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 165004446
1-(3H-benzimidazol-5-yl)-7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(1-methylbenzimidazol-5-yl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 165025659
1-(4-chlorophenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-7-(ethylamino)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 165071183
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(3-methylbenzimidazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(3-methylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(3-methylbenzimidazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one
CID 165077665
1-(4-chlorophenyl)-7-ethoxy-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;1-[6-(difluoromethyl)-3-pyridinyl]-7-ethoxy-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[6-(trifluoromethoxy)-3-pyridinyl]-4H-pyrido[2,3-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]-4H-pyrido[2,3-d]pyrimidin-2-one
CID 165086219
1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-7-propan-2-yloxy-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[2,3-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-(6-methyl-3-pyridinyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 165091683
7-chloro-1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one;2,2,2-trifluoroethanamine
CID 165105250

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one (CID 164961548) is 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one is COc1ccc(N2Cc3ncc(NCC(F)(F)F)nc3N(c3ccc(Cl)cc3)C2=O)cc1.[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nc(C)n(C)c4c3)Cc3c(C)nc(NCC(F)(F)F)nc32)cc1.[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3ncc(OCC)nc32)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one?
The InChIKey is BXFOPXBNBGJPDM-HEXPIUNQSA-N. The full InChI is InChI=1S/C25H24F3N7O2.C23H22N6O3.C21H17ClF3N5O2/c1-14-19-12-34(17-7-10-20-21(11-17)33(3)15(2)31-20)24(36)35(16-5-8-18(37-4)9-6-16)22(19)32-23(30-14)29-13-25(26,27)28;1-4-32-21-12-24-20-14-28(17-7-10-19-15(11-17)13-27(2)26-19)23(30)29(22(20)25-21)16-5-8-18(31-3)9-6-16;1-32-16-8-6-14(7-9-16)29-11-17-19(28-18(10-26-17)27-12-21(23,24)25)30(20(29)31)15-4-2-13(22)3-5-15/h5-11H,12-13H2,1-4H3,(H,29,30,32);5-13H,4,14H2,1-3H3;2-10H,11-12H2,1H3,(H,27,28)/i4D3;3D3;.
What are the key properties of 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one?
1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one has a molecular weight of 1411.86 g/mol, XLogP of 14.68, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pteridin-2-one;3-(2,3-dimethylbenzimidazol-5-yl)-5-methyl-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-ethoxy-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pteridin-2-one is sourced from PubChem (CID 164961548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).