bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C129H137Br2Cl2N27O8 — CID 159633733

About bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 159633733) has the molecular formula C129H137Br2Cl2N27O8 and a molecular weight of 2424.41 g/mol. Its IUPAC name is bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 159633733
• Molecular Formula: C129H137Br2Cl2N27O8
• Molecular Weight: 2424.41 g/mol
• Exact Mass: 2419.89
• IUPAC Name: bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(C5CCN(C)CC5)cc4Cl)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4Br)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4Br)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4Cl)nc32)nc1
• InChI: InChI=1S/C33H35ClN6O2.2C32H34BrN7O2.C32H34ClN7O2/c1-21-6-5-7-22(2)31(21)39-20-26-18-35-29(37-32(26)40(33(39)41)30-11-10-27(42-4)19-36-30)17-25-9-8-24(16-28(25)34)23-12-14-38(3)15-13-23;3*1-21-6-5-7-22(2)30(21)39-20-24-18-34-28(36-31(24)40(32(39)41)29-11-10-26(42-4)19-35-29)16-23-8-9-25(17-27(23)33)38-14-12-37(3)13-15-38/h5-11,16,18-19,23H,12-15,17,20H2,1-4H3;3*5-11,17-19H,12-16,20H2,1-4H3
• InChIKey: MPLUWVPNDCZPFL-UHFFFAOYSA-N
• XLogP: 24.36
• TPSA: 308.48 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2424.41
LogP ≤ 5	24.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 159633733) is bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(C5CCN(C)CC5)cc4Cl)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4Br)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4Br)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4Cl)nc32)nc1.

What is the InChIKey of bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is MPLUWVPNDCZPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN6O2.2C32H34BrN7O2.C32H34ClN7O2/c1-21-6-5-7-22(2)31(21)39-20-26-18-35-29(37-32(26)40(33(39)41)30-11-10-27(42-4)19-36-30)17-25-9-8-24(16-28(25)34)23-12-14-38(3)15-13-23;3*1-21-6-5-7-22(2)30(21)39-20-24-18-34-28(36-31(24)40(32(39)41)29-11-10-26(42-4)19-35-29)16-23-8-9-25(17-27(23)33)38-14-12-37(3)13-15-38/h5-11,16,18-19,23H,12-15,17,20H2,1-4H3;3*5-11,17-19H,12-16,20H2,1-4H3.

What are the key properties of bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 2424.41 g/mol, XLogP of 24.36, 24 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one);7-[[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 159633733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).