[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate

C37H45Cl2F3N10O9 — CID 135317274

About [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate

[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate (PubChem CID 135317274) has the molecular formula C37H45Cl2F3N10O9 and a molecular weight of 901.73 g/mol. Its IUPAC name is [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 135317274
• Molecular Formula: C37H45Cl2F3N10O9
• Molecular Weight: 901.73 g/mol
• Exact Mass: 900.27
• IUPAC Name: [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOCC4)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)Cc4c([N+](=O)[O-])ncn4C)CC3)C2=O)c1Cl.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C35H45Cl2N10O7.C2HF3O2/c1-42-21-39-33(46(50)51)25(42)20-47(2,3)14-6-7-28(48)43-12-8-24(9-13-43)45-32-22(18-38-34(41-32)40-23-10-15-54-16-11-23)19-44(35(45)49)31-29(36)26(52-4)17-27(53-5)30(31)37;3-2(4,5)1(6)7/h6-7,17-18,21,23-24H,8-16,19-20H2,1-5H3,(H,38,40,41);(H,6,7)/q+1;/p-1/b7-6+
• InChIKey: VLDGWQQABFXREZ-UHDJGPCESA-M
• XLogP: 4.10
• TPSA: 210.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate (CID 135317274) is [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate is COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOCC4)nc3N(C3CCN(C(=O)/C=C/C[N+](C)(C)Cc4c([N+](=O)[O-])ncn4C)CC3)C2=O)c1Cl.O=C([O-])C(F)(F)F.

What is the InChIKey of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is VLDGWQQABFXREZ-UHDJGPCESA-M. The full InChI is InChI=1S/C35H45Cl2N10O7.C2HF3O2/c1-42-21-39-33(46(50)51)25(42)20-47(2,3)14-6-7-28(48)43-12-8-24(9-13-43)45-32-22(18-38-34(41-32)40-23-10-15-54-16-11-23)19-44(35(45)49)31-29(36)26(52-4)17-27(53-5)30(31)37;3-2(4,5)1(6)7/h6-7,17-18,21,23-24H,8-16,19-20H2,1-5H3,(H,38,40,41);(H,6,7)/q+1;/p-1/b7-6+;.

What are the key properties of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate?

[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 901.73 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(oxan-4-ylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 135317274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).