[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide

C109H122BrCl6F6N31O22 — CID 158378193

About [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide

[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide (PubChem CID 158378193) has the molecular formula C109H122BrCl6F6N31O22 and a molecular weight of 2624.98 g/mol. Its IUPAC name is [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide.

Molecular Properties

• Compound Name: [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide
• PubChem CID: 158378193
• Molecular Formula: C109H122BrCl6F6N31O22
• Molecular Weight: 2624.98 g/mol
• Exact Mass: 2619.66
• IUPAC Name: [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide
• SMILES: C.COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccnc4)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)CC3)C2=O)c1Cl.COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccn(C)n4)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)CC3)C2=O)c1Cl.COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccncc4)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)CC3)C2=O)c1Cl.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Br-]
• InChI: InChI=1S/2C35H39Cl2N10O6.C34H40Cl2N11O6.2C2HF3O2.CH4.BrH/c1-47(2,21-22-9-13-39-32(22)46(50)51)16-6-8-28(48)43-14-10-25(11-15-43)45-33-23(18-40-34(42-33)41-24-7-5-12-38-19-24)20-44(35(45)49)31-29(36)26(52-3)17-27(53-4)30(31)37;1-47(2,21-22-7-14-39-32(22)46(50)51)17-5-6-28(48)43-15-10-25(11-16-43)45-33-23(19-40-34(42-33)41-24-8-12-38-13-9-24)20-44(35(45)49)31-29(36)26(52-3)18-27(53-4)30(31)37;1-42-13-11-26(41-42)39-33-38-18-22-19-44(30-28(35)24(52-4)17-25(53-5)29(30)36)34(49)45(32(22)40-33)23-9-14-43(15-10-23)27(48)7-6-16-47(2,3)20-21-8-12-37-31(21)46(50)51;2*3-2(4,5)1(6)7;;/h5-8,12-13,17-19,25H,9-11,14-16,20-21H2,1-4H3,(H,40,41,42);5-6,8-9,12-14,18-19,25H,7,10-11,15-17,20-21H2,1-4H3,(H,38,40,41,42);6-7,11-13,17-18,23H,8-10,14-16,19-20H2,1-5H3,(H,38,39,40,41);2*(H,6,7);1H4;1H/q3*+1;;;;/p-3/b8-6+;6-5+;7-6+
• InChIKey: DEUXVMJOVVAYGZ-MDNXDQRCSA-K
• XLogP: 11.99
• TPSA: 590.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2624.98
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide?

The IUPAC name of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide (CID 158378193) is [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide.

What is the SMILES notation for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide?

The canonical SMILES for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide is C.COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccnc4)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)CC3)C2=O)c1Cl.COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccn(C)n4)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)CC3)C2=O)c1Cl.COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccncc4)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)CC3)C2=O)c1Cl.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Br-].

What is the InChIKey of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide?

The InChIKey is DEUXVMJOVVAYGZ-MDNXDQRCSA-K. The full InChI is InChI=1S/2C35H39Cl2N10O6.C34H40Cl2N11O6.2C2HF3O2.CH4.BrH/c1-47(2,21-22-9-13-39-32(22)46(50)51)16-6-8-28(48)43-14-10-25(11-15-43)45-33-23(18-40-34(42-33)41-24-7-5-12-38-19-24)20-44(35(45)49)31-29(36)26(52-3)17-27(53-4)30(31)37;1-47(2,21-22-7-14-39-32(22)46(50)51)17-5-6-28(48)43-15-10-25(11-16-43)45-33-23(19-40-34(42-33)41-24-8-12-38-13-9-24)20-44(35(45)49)31-29(36)26(52-3)18-27(53-4)30(31)37;1-42-13-11-26(41-42)39-33-38-18-22-19-44(30-28(35)24(52-4)17-25(53-5)29(30)36)34(49)45(32(22)40-33)23-9-14-43(15-10-23)27(48)7-6-16-47(2,3)20-21-8-12-37-31(21)46(50)51;2*3-2(4,5)1(6)7;;/h5-8,12-13,17-19,25H,9-11,14-16,20-21H2,1-4H3,(H,40,41,42);5-6,8-9,12-14,18-19,25H,7,10-11,15-17,20-21H2,1-4H3,(H,38,40,41,42);6-7,11-13,17-18,23H,8-10,14-16,19-20H2,1-5H3,(H,38,39,40,41);2*(H,6,7);1H4;1H/q3*+1;;;;/p-3/b8-6+;6-5+;7-6+;;;;.

What are the key properties of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide?

[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide has a molecular weight of 2624.98 g/mol, XLogP of 11.99, 36 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium;methane;bis(2,2,2-trifluoroacetate);bromide is sourced from PubChem (CID 158378193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).