3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C90H95ClF3N21O6 — CID 159081220

About 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 159081220) has the molecular formula C90H95ClF3N21O6 and a molecular weight of 1659.34 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 159081220
• Molecular Formula: C90H95ClF3N21O6
• Molecular Weight: 1659.34 g/mol
• Exact Mass: 1657.74
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Cc1ncc2c(n1)N(C(C)C)C(=O)N(c1c(C)cccc1Cl)C2.Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1.Cc1cccc(C(=O)Nc2ccc(C)c(N3Cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc4N(C)C3=O)c2)c1
• InChI: InChI=1S/C33H36N8O2.C29H35ClN6O2.C28H24F3N7O2/c1-22-6-5-7-24(18-22)31(42)35-27-9-8-23(2)29(19-27)41-21-25-20-34-32(37-30(25)39(4)33(41)43)36-26-10-12-28(13-11-26)40-16-14-38(3)15-17-40;1-19(2)36-28-22(18-35(29(36)37)27-20(3)7-6-8-24(27)30)17-31-26(32-28)15-21-9-10-23(16-25(21)38-5)34-13-11-33(4)12-14-34;1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22/h5-13,18-20H,14-17,21H2,1-4H3,(H,35,42)(H,34,36,37);6-10,16-17,19H,11-15,18H2,1-5H3;4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36)
• InChIKey: KAWNCRPFDICCDG-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 265.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.34
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 159081220) is 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(N2CCN(C)CC2)ccc1Cc1ncc2c(n1)N(C(C)C)C(=O)N(c1c(C)cccc1Cl)C2.Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1.Cc1cccc(C(=O)Nc2ccc(C)c(N3Cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc4N(C)C3=O)c2)c1.

What is the InChIKey of 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is KAWNCRPFDICCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O2.C29H35ClN6O2.C28H24F3N7O2/c1-22-6-5-7-24(18-22)31(42)35-27-9-8-23(2)29(19-27)41-21-25-20-34-32(37-30(25)39(4)33(41)43)36-26-10-12-28(13-11-26)40-16-14-38(3)15-17-40;1-19(2)36-28-22(18-35(29(36)37)27-20(3)7-6-8-24(27)30)17-31-26(32-28)15-21-9-10-23(16-25(21)38-5)34-13-11-33(4)12-14-34;1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22/h5-13,18-20H,14-17,21H2,1-4H3,(H,35,42)(H,34,36,37);6-10,16-17,19H,11-15,18H2,1-5H3;4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36).

What are the key properties of 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1659.34 g/mol, XLogP of 16.64, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-methyl-N-[4-methyl-3-[1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159081220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).