[(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-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate

C37H40Cl2F3N11O8 — CID 135318057

IUPAC[(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-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccnc4)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/C35H40Cl2N11O6.C2HF3O2/c1-43-21-40-33(47(51)52)25(43)20-48(2,3)15-7-9-28(49)44-13-10-24(11-14-44)46-32-22(17-39-34(42-32)41-23-8-6-12-38-18-23)19-45(35(46)50)31-29(36)26(53-4)16-27(54-5)30(31)37;3-2(4,5)1(6)7/h6-9,12,16-18,21,24H,10-11,13-15,19-20H2,1-5H3,(H,39,41,42);(H,6,7)/q+1;/p-1/b9-7+;
InChIKeyODIKCDLQECVTDH-BXTVWIJMSA-M
MW894.70 g/mol
LogP4.65
Rot. Bonds12

About [(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-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate

[(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-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate (PubChem CID 135318057) has the molecular formula C37H40Cl2F3N11O8 and a molecular weight of 894.70 g/mol. Its IUPAC name is [(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-[(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)-2-oxo-7-(pyridin-3-ylamino)-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 CID135318057
Molecular FormulaC37H40Cl2F3N11O8
Molecular Weight894.70 g/mol
Exact Mass893.24
IUPAC Name[(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-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccnc4)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/C35H40Cl2N11O6.C2HF3O2/c1-43-21-40-33(47(51)52)25(43)20-48(2,3)15-7-9-28(49)44-13-10-24(11-14-44)46-32-22(17-39-34(42-32)41-23-8-6-12-38-18-23)19-45(35(46)50)31-29(36)26(53-4)16-27(54-5)30(31)37;3-2(4,5)1(6)7/h6-9,12,16-18,21,24H,10-11,13-15,19-20H2,1-5H3,(H,39,41,42);(H,6,7)/q+1;/p-1/b9-7+;
InChIKeyODIKCDLQECVTDH-BXTVWIJMSA-M
XLogP4.65
TPSA214.11 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.70
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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)-2-oxo-7-(pyridin-3-ylamino)-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)-2-oxo-7-(pyridin-3-ylamino)-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 135318057) is [(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-[(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)-2-oxo-7-(pyridin-3-ylamino)-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)-2-oxo-7-(pyridin-3-ylamino)-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(Nc4cccnc4)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)-2-oxo-7-(pyridin-3-ylamino)-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 ODIKCDLQECVTDH-BXTVWIJMSA-M. The full InChI is InChI=1S/C35H40Cl2N11O6.C2HF3O2/c1-43-21-40-33(47(51)52)25(43)20-48(2,3)15-7-9-28(49)44-13-10-24(11-14-44)46-32-22(17-39-34(42-32)41-23-8-6-12-38-18-23)19-45(35(46)50)31-29(36)26(53-4)16-27(54-5)30(31)37;3-2(4,5)1(6)7/h6-9,12,16-18,21,24H,10-11,13-15,19-20H2,1-5H3,(H,39,41,42);(H,6,7)/q+1;/p-1/b9-7+;.
What are the key properties of [(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-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate?
[(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-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 894.70 g/mol, XLogP of 4.65, 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)-2-oxo-7-(pyridin-3-ylamino)-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 135318057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).