7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C96H91F9N26O10 — CID 165074865

About 7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165074865) has the molecular formula C96H91F9N26O10 and a molecular weight of 1939.94 g/mol. Its IUPAC name is 7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 165074865
• Molecular Formula: C96H91F9N26O10
• Molecular Weight: 1939.94 g/mol
• Exact Mass: 1938.73
• IUPAC Name: 7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3c(C)nc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3c(OC)nc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3cnc(NC4CCCCC4)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(O)cc3)C2=O)cc1
• InChI: InChI=1S/C27H29N7O2.C24H22F3N7O3.C24H22F3N7O2.C21H18F3N5O3/c1-32-16-18-14-22(10-13-24(18)31-32)33-17-19-15-28-26(29-20-6-4-3-5-7-20)30-25(19)34(27(33)35)21-8-11-23(36-2)12-9-21;1-32-11-14-10-16(6-9-19(14)31-32)33-12-18-20(29-22(30-21(18)37-3)28-13-24(25,26)27)34(23(33)35)15-4-7-17(36-2)8-5-15;1-14-19-12-33(17-6-9-20-15(10-17)11-32(2)31-20)23(35)34(16-4-7-18(36-3)8-5-16)21(19)30-22(29-14)28-13-24(25,26)27;1-32-17-8-4-14(5-9-17)28-11-13-10-25-19(26-12-21(22,23)24)27-18(13)29(20(28)31)15-2-6-16(30)7-3-15/h8-16,20H,3-7,17H2,1-2H3,(H,28,29,30);4-11H,12-13H2,1-3H3,(H,28,29,30);4-11H,12-13H2,1-3H3,(H,28,29,30);2-10,30H,11-12H2,1H3,(H,25,26,27)
• InChIKey: UDECLRFLEVFYOX-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 365.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.94
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165074865) is 7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3c(C)nc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3c(OC)nc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3cnc(NC4CCCCC4)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(O)cc3)C2=O)cc1.

What is the InChIKey of 7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is UDECLRFLEVFYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2.C24H22F3N7O3.C24H22F3N7O2.C21H18F3N5O3/c1-32-16-18-14-22(10-13-24(18)31-32)33-17-19-15-28-26(29-20-6-4-3-5-7-20)30-25(19)34(27(33)35)21-8-11-23(36-2)12-9-21;1-32-11-14-10-16(6-9-19(14)31-32)33-12-18-20(29-22(30-21(18)37-3)28-13-24(25,26)27)34(23(33)35)15-4-7-17(36-2)8-5-15;1-14-19-12-33(17-6-9-20-15(10-17)11-32(2)31-20)23(35)34(16-4-7-18(36-3)8-5-16)21(19)30-22(29-14)28-13-24(25,26)27;1-32-17-8-4-14(5-9-17)28-11-13-10-25-19(26-12-21(22,23)24)27-18(13)29(20(28)31)15-2-6-16(30)7-3-15/h8-16,20H,3-7,17H2,1-2H3,(H,28,29,30);4-11H,12-13H2,1-3H3,(H,28,29,30);4-11H,12-13H2,1-3H3,(H,28,29,30);2-10,30H,11-12H2,1H3,(H,25,26,27).

What are the key properties of 7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1939.94 g/mol, XLogP of 19.40, 21 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclohexylamino)-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;5-methoxy-1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(4-methoxyphenyl)-5-methyl-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165074865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).