7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C92H77F11N30O9S — CID 165008665

About 7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165008665) has the molecular formula C92H77F11N30O9S and a molecular weight of 1987.87 g/mol. Its IUPAC name is 7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 165008665
• Molecular Formula: C92H77F11N30O9S
• Molecular Weight: 1987.87 g/mol
• Exact Mass: 1986.60
• IUPAC Name: 7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(S(C)(=O)=O)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)F)nc3N(c3ccc(-c4ncn[nH]4)cc3)C2=O)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cn[nH]n4)cc3)C2=O)cc1.Cn1cc2cc(N3Cc4cnc(OCC(F)(F)F)nc4N(c4ccc(-c5ncn[nH]5)cc4)C3=O)ccc2n1
• InChI: InChI=1S/C24H18F3N9O2.C23H19F3N8O.C23H20F2N8O2.C22H20F3N5O4S/c1-34-10-15-8-18(6-7-19(15)33-34)35-11-16-9-28-22(38-12-24(25,26)27)31-21(16)36(23(35)37)17-4-2-14(3-5-17)20-29-13-30-32-20;1-14-2-6-17(7-3-14)33-12-16-10-27-21(28-13-23(24,25)26)30-20(16)34(22(33)35)18-8-4-15(5-9-18)19-11-29-32-31-19;1-35-18-8-6-16(7-9-18)32-12-15-10-26-22(27-11-19(24)25)30-21(15)33(23(32)34)17-4-2-14(3-5-17)20-28-13-29-31-20;1-34-17-7-3-15(4-8-17)29-12-14-11-26-20(27-13-22(23,24)25)28-19(14)30(21(29)31)16-5-9-18(10-6-16)35(2,32)33/h2-10,13H,11-12H2,1H3,(H,29,30,32);2-11H,12-13H2,1H3,(H,27,28,30)(H,29,31,32);2-10,13,19H,11-12H2,1H3,(H,26,27,30)(H,28,29,31);3-11H,12-13H2,1-2H3,(H,26,27,28)
• InChIKey: JIXXNJCHWJYGIW-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 437.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1987.87
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165008665) is 7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(S(C)(=O)=O)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)F)nc3N(c3ccc(-c4ncn[nH]4)cc3)C2=O)cc1.Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4cn[nH]n4)cc3)C2=O)cc1.Cn1cc2cc(N3Cc4cnc(OCC(F)(F)F)nc4N(c4ccc(-c5ncn[nH]5)cc4)C3=O)ccc2n1.

What is the InChIKey of 7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is JIXXNJCHWJYGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N9O2.C23H19F3N8O.C23H20F2N8O2.C22H20F3N5O4S/c1-34-10-15-8-18(6-7-19(15)33-34)35-11-16-9-28-22(38-12-24(25,26)27)31-21(16)36(23(35)37)17-4-2-14(3-5-17)20-29-13-30-32-20;1-14-2-6-17(7-3-14)33-12-16-10-27-21(28-13-23(24,25)26)30-20(16)34(22(33)35)18-8-4-15(5-9-18)19-11-29-32-31-19;1-35-18-8-6-16(7-9-18)32-12-15-10-26-22(27-11-19(24)25)30-21(15)33(23(32)34)17-4-2-14(3-5-17)20-28-13-29-31-20;1-34-17-7-3-15(4-8-17)29-12-14-11-26-20(27-13-22(23,24)25)28-19(14)30(21(29)31)16-5-9-18(10-6-16)35(2,32)33/h2-10,13H,11-12H2,1H3,(H,29,30,32);2-11H,12-13H2,1H3,(H,27,28,30)(H,29,31,32);2-10,13,19H,11-12H2,1H3,(H,26,27,30)(H,28,29,31);3-11H,12-13H2,1-2H3,(H,26,27,28).

What are the key properties of 7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1987.87 g/mol, XLogP of 17.56, 23 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,2-difluoroethylamino)-3-(4-methoxyphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethoxy)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(2H-triazol-4-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165008665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).