3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C130H145ClF3N29O12 — CID 161161811

About 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 161161811) has the molecular formula C130H145ClF3N29O12 and a molecular weight of 2398.23 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 161161811
• Molecular Formula: C130H145ClF3N29O12
• Molecular Weight: 2398.23 g/mol
• Exact Mass: 2396.13
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(CN5CCN(C)CC5)cc4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cnn(CCN(C)C)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c(OC)c1
• InChI: InChI=1S/C35H38F3N7O3.C34H39N7O3.C32H34ClN7O3.C29H34N8O3/c1-22-7-6-8-23(2)31(22)44-21-25-19-39-33(41-32(25)45(34(44)46)29-10-9-28(47-4)18-30(29)48-5)40-27-16-24(15-26(17-27)35(36,37)38)20-43-13-11-42(3)12-14-43;1-23-7-6-8-24(2)31(23)40-22-26-20-35-33(36-27-11-9-25(10-12-27)21-39-17-15-38(3)16-18-39)37-32(26)41(34(40)42)29-14-13-28(43-4)19-30(29)44-5;1-21-6-5-7-26(33)29(21)39-20-22-19-34-31(35-23-8-10-24(11-9-23)38-16-14-37(2)15-17-38)36-30(22)40(32(39)41)27-13-12-25(42-3)18-28(27)43-4;1-19-8-7-9-20(2)26(19)36-17-21-15-30-28(32-22-16-31-35(18-22)13-12-34(3)4)33-27(21)37(29(36)38)24-11-10-23(39-5)14-25(24)40-6/h6-10,15-19H,11-14,20-21H2,1-5H3,(H,39,40,41);6-14,19-20H,15-18,21-22H2,1-5H3,(H,35,36,37);5-13,18-19H,14-17,20H2,1-4H3,(H,34,35,36);7-11,14-16,18H,12-13,17H2,1-6H3,(H,30,32,33)
• InChIKey: UQABDBJWKBRNBK-UHFFFAOYSA-N
• XLogP: 23.90
• TPSA: 359.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2398.23
LogP ≤ 5	23.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 161161811) is 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(CN5CCN(C)CC5)cc4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cnn(CCN(C)C)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c(OC)c1.

What is the InChIKey of 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is UQABDBJWKBRNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O3.C34H39N7O3.C32H34ClN7O3.C29H34N8O3/c1-22-7-6-8-23(2)31(22)44-21-25-19-39-33(41-32(25)45(34(44)46)29-10-9-28(47-4)18-30(29)48-5)40-27-16-24(15-26(17-27)35(36,37)38)20-43-13-11-42(3)12-14-43;1-23-7-6-8-24(2)31(23)40-22-26-20-35-33(36-27-11-9-25(10-12-27)21-39-17-15-38(3)16-18-39)37-32(26)41(34(40)42)29-14-13-28(43-4)19-30(29)44-5;1-21-6-5-7-26(33)29(21)39-20-22-19-34-31(35-23-8-10-24(11-9-23)38-16-14-37(2)15-17-38)36-30(22)40(32(39)41)27-13-12-25(42-3)18-28(27)43-4;1-19-8-7-9-20(2)26(19)36-17-21-15-30-28(32-22-16-31-35(18-22)13-12-34(3)4)33-27(21)37(29(36)38)24-11-10-23(39-5)14-25(24)40-6/h6-10,15-19H,11-14,20-21H2,1-5H3,(H,39,40,41);6-14,19-20H,15-18,21-22H2,1-5H3,(H,35,36,37);5-13,18-19H,14-17,20H2,1-4H3,(H,34,35,36);7-11,14-16,18H,12-13,17H2,1-6H3,(H,30,32,33).

What are the key properties of 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 2398.23 g/mol, XLogP of 23.90, 32 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 161161811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).