1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
C134H143F6N25O17 — CID 158523755
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(N5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCOCC5)c(OC)c4)nc32)c(OC)c1
InChIInChI=1S/C34H35F3N6O4.C34H39N7O4.C33H33F3N6O4.C33H36N6O5/c1-21-6-5-7-22(2)30(21)42-20-24-18-38-32(40-31(24)43(33(42)44)28-9-8-27(45-3)17-29(28)46-4)39-26-15-23(14-25(16-26)34(35,36)37)19-41-10-12-47-13-11-41;1-22-8-7-9-23(2)31(22)40-21-24-20-35-33(36-25-10-12-27(29(18-25)44-5)39-16-14-38(3)15-17-39)37-32(24)41(34(40)42)28-13-11-26(43-4)19-30(28)45-6;1-20-6-5-7-21(2)29(20)41-19-22-18-37-31(39-30(22)42(32(41)43)27-9-8-26(44-3)17-28(27)45-4)38-24-14-23(33(34,35)36)15-25(16-24)40-10-12-46-13-11-40;1-21-7-6-8-22(2)30(21)38-20-23-19-34-32(35-24-9-11-26(28(17-24)42-4)37-13-15-44-16-14-37)36-31(23)39(33(38)40)27-12-10-25(41-3)18-29(27)43-5/h5-9,14-18H,10-13,19-20H2,1-4H3,(H,38,39,40);7-13,18-20H,14-17,21H2,1-6H3,(H,35,36,37);5-9,14-18H,10-13,19H2,1-4H3,(H,37,38,39);6-12,17-19H,13-16,20H2,1-5H3,(H,34,35,36)
InChIKeyHMNNVIBIGSRHHS-UHFFFAOYSA-N
MW2489.76 g/mol
LogP25.84
Rot. Bonds31
About 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 158523755) has the molecular formula C134H143F6N25O17 and a molecular weight of 2489.76 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
Molecular Properties
| Compound Name | 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one |
|---|---|
| PubChem CID | 158523755 |
| Molecular Formula | C134H143F6N25O17 |
| Molecular Weight | 2489.76 g/mol |
| Exact Mass | 2488.10 |
| IUPAC Name | 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one |
| SMILES | COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(N5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCOCC5)c(OC)c4)nc32)c(OC)c1 |
| InChI | InChI=1S/C34H35F3N6O4.C34H39N7O4.C33H33F3N6O4.C33H36N6O5/c1-21-6-5-7-22(2)30(21)42-20-24-18-38-32(40-31(24)43(33(42)44)28-9-8-27(45-3)17-29(28)46-4)39-26-15-23(14-25(16-26)34(35,36)37)19-41-10-12-47-13-11-41;1-22-8-7-9-23(2)31(22)40-21-24-20-35-33(36-25-10-12-27(29(18-25)44-5)39-16-14-38(3)15-17-39)37-32(24)41(34(40)42)28-13-11-26(43-4)19-30(28)45-6;1-20-6-5-7-21(2)29(20)41-19-22-18-37-31(39-30(22)42(32(41)43)27-9-8-26(44-3)17-28(27)45-4)38-24-14-23(33(34,35)36)15-25(16-24)40-10-12-46-13-11-40;1-21-7-6-8-22(2)30(21)38-20-23-19-34-32(35-24-9-11-26(28(17-24)42-4)37-13-15-44-16-14-37)36-31(23)39(33(38)40)27-12-10-25(41-3)18-29(27)43-5/h5-9,14-18H,10-13,19-20H2,1-4H3,(H,38,39,40);7-13,18-20H,14-17,21H2,1-6H3,(H,35,36,37);5-9,14-18H,10-13,19H2,1-4H3,(H,37,38,39);6-12,17-19H,13-16,20H2,1-5H3,(H,34,35,36) |
| InChIKey | HMNNVIBIGSRHHS-UHFFFAOYSA-N |
| XLogP | 25.84 |
| TPSA | 381.63 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 182 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2489.76 |
| LogP ≤ 5 | 25.84 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 158523755) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(N5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCOCC5)c(OC)c4)nc32)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is HMNNVIBIGSRHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O4.C34H39N7O4.C33H33F3N6O4.C33H36N6O5/c1-21-6-5-7-22(2)30(21)42-20-24-18-38-32(40-31(24)43(33(42)44)28-9-8-27(45-3)17-29(28)46-4)39-26-15-23(14-25(16-26)34(35,36)37)19-41-10-12-47-13-11-41;1-22-8-7-9-23(2)31(22)40-21-24-20-35-33(36-25-10-12-27(29(18-25)44-5)39-16-14-38(3)15-17-39)37-32(24)41(34(40)42)28-13-11-26(43-4)19-30(28)45-6;1-20-6-5-7-21(2)29(20)41-19-22-18-37-31(39-30(22)42(32(41)43)27-9-8-26(44-3)17-28(27)45-4)38-24-14-23(33(34,35)36)15-25(16-24)40-10-12-46-13-11-40;1-21-7-6-8-22(2)30(21)38-20-23-19-34-32(35-24-9-11-26(28(17-24)42-4)37-13-15-44-16-14-37)36-31(23)39(33(38)40)27-12-10-25(41-3)18-29(27)43-5/h5-9,14-18H,10-13,19-20H2,1-4H3,(H,38,39,40);7-13,18-20H,14-17,21H2,1-6H3,(H,35,36,37);5-9,14-18H,10-13,19H2,1-4H3,(H,37,38,39);6-12,17-19H,13-16,20H2,1-5H3,(H,34,35,36).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 2489.76 g/mol, XLogP of 25.84, 31 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-morpholin-4-yl-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 158523755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158523755 — identifiers, structure, computed properties (public domain)
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