[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-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

C38H40Cl2F4N10O8 — CID 135317265

IUPAC[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-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
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)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
InChIInChI=1S/C36H40Cl2FN10O6.C2HF3O2/c1-44-21-41-34(48(52)53)26(44)20-49(2,3)16-6-7-29(50)45-14-12-25(13-15-45)47-33-22(18-40-35(43-33)42-24-10-8-23(39)9-11-24)19-46(36(47)51)32-30(37)27(54-4)17-28(55-5)31(32)38;3-2(4,5)1(6)7/h6-11,17-18,21,25H,12-16,19-20H2,1-5H3,(H,40,42,43);(H,6,7)/q+1;/p-1/b7-6+;
InChIKeyGEEBXXWXHOJAAZ-UHDJGPCESA-M
MW911.70 g/mol
LogP5.39
Rot. Bonds12

About [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-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-(4-fluoroanilino)-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 135317265) has the molecular formula C38H40Cl2F4N10O8 and a molecular weight of 911.70 g/mol. Its IUPAC name is [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-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-(4-fluoroanilino)-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 CID135317265
Molecular FormulaC38H40Cl2F4N10O8
Molecular Weight911.70 g/mol
Exact Mass910.23
IUPAC Name[(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-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
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)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
InChIInChI=1S/C36H40Cl2FN10O6.C2HF3O2/c1-44-21-41-34(48(52)53)26(44)20-49(2,3)16-6-7-29(50)45-14-12-25(13-15-45)47-33-22(18-40-35(43-33)42-24-10-8-23(39)9-11-24)19-46(36(47)51)32-30(37)27(54-4)17-28(55-5)31(32)38;3-2(4,5)1(6)7/h6-11,17-18,21,25H,12-16,19-20H2,1-5H3,(H,40,42,43);(H,6,7)/q+1;/p-1/b7-6+;
InChIKeyGEEBXXWXHOJAAZ-UHDJGPCESA-M
XLogP5.39
TPSA201.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.70
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-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-(4-fluoroanilino)-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 135317265) is [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-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-(4-fluoroanilino)-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-(4-fluoroanilino)-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(Nc4ccc(F)cc4)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-(4-fluoroanilino)-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 GEEBXXWXHOJAAZ-UHDJGPCESA-M. The full InChI is InChI=1S/C36H40Cl2FN10O6.C2HF3O2/c1-44-21-41-34(48(52)53)26(44)20-49(2,3)16-6-7-29(50)45-14-12-25(13-15-45)47-33-22(18-40-35(43-33)42-24-10-8-23(39)9-11-24)19-46(36(47)51)32-30(37)27(54-4)17-28(55-5)31(32)38;3-2(4,5)1(6)7/h6-11,17-18,21,25H,12-16,19-20H2,1-5H3,(H,40,42,43);(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-(4-fluoroanilino)-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-(4-fluoroanilino)-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 911.70 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[4-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-fluoroanilino)-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 135317265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).