3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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

C134H148Cl4F3N35O8 — CID 165046181

About 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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 165046181) has the molecular formula C134H148Cl4F3N35O8 and a molecular weight of 2575.70 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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: 165046181
• Molecular Formula: C134H148Cl4F3N35O8
• Molecular Weight: 2575.70 g/mol
• Exact Mass: 2572.10
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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)ccc1Nc1ncc2c(n1)N(C(C)C)C(=O)N(c1c(C)cccc1Cl)C2.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(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(Cl)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C(C)C)C1=O.Cc1cccc(Cl)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C)C1=O
• InChI: InChI=1S/C28H34ClN7O2.C28H24F3N7O2.C27H32ClN7O.C26H30ClN7O2.C25H28ClN7O/c1-18(2)36-26-20(17-35(28(36)37)25-19(3)7-6-8-22(25)29)16-30-27(32-26)31-23-10-9-21(15-24(23)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;1-18(2)35-25-20(17-34(27(35)36)24-19(3)6-5-7-23(24)28)16-29-26(31-25)30-21-8-10-22(11-9-21)33-14-12-32(4)13-15-33;1-17-6-5-7-20(27)23(17)34-16-18-15-28-25(30-24(18)32(3)26(34)35)29-21-9-8-19(14-22(21)36-4)33-12-10-31(2)11-13-33;1-17-5-4-6-21(26)22(17)33-16-18-15-27-24(29-23(18)31(3)25(33)34)28-19-7-9-20(10-8-19)32-13-11-30(2)12-14-32/h6-10,15-16,18H,11-14,17H2,1-5H3,(H,30,31,32);4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36);5-11,16,18H,12-15,17H2,1-4H3,(H,29,30,31);5-9,14-15H,10-13,16H2,1-4H3,(H,28,29,30);4-10,15H,11-14,16H2,1-3H3,(H,27,28,29)
• InChIKey: OXVFAZYEHKDTAC-UHFFFAOYSA-N
• XLogP: 25.69
• TPSA: 393.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2575.70
LogP ≤ 5	25.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

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)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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 165046181) is 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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)ccc1Nc1ncc2c(n1)N(C(C)C)C(=O)N(c1c(C)cccc1Cl)C2.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(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(Cl)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C(C)C)C1=O.Cc1cccc(Cl)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C)C1=O.

What is the InChIKey of 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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 OXVFAZYEHKDTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O2.C28H24F3N7O2.C27H32ClN7O.C26H30ClN7O2.C25H28ClN7O/c1-18(2)36-26-20(17-35(28(36)37)25-19(3)7-6-8-22(25)29)16-30-27(32-26)31-23-10-9-21(15-24(23)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;1-18(2)35-25-20(17-34(27(35)36)24-19(3)6-5-7-23(24)28)16-29-26(31-25)30-21-8-10-22(11-9-21)33-14-12-32(4)13-15-33;1-17-6-5-7-20(27)23(17)34-16-18-15-28-25(30-24(18)32(3)26(34)35)29-21-9-8-19(14-22(21)36-4)33-12-10-31(2)11-13-33;1-17-5-4-6-21(26)22(17)33-16-18-15-27-24(29-23(18)31(3)25(33)34)28-19-7-9-20(10-8-19)32-13-11-30(2)12-14-32/h6-10,15-16,18H,11-14,17H2,1-5H3,(H,30,31,32);4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36);5-11,16,18H,12-15,17H2,1-4H3,(H,29,30,31);5-9,14-15H,10-13,16H2,1-4H3,(H,28,29,30);4-10,15H,11-14,16H2,1-3H3,(H,27,28,29).

What are the key properties of 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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 2575.70 g/mol, XLogP of 25.69, 25 rotatable bonds, 6 hydrogen bond donors, and 32 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)anilino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;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 165046181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).