[(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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium

C38H39Cl2F4N10O8+ — CID 135317263

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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium

[(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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium (PubChem CID 135317263) has the molecular formula C38H39Cl2F4N10O8+ and a molecular weight of 910.69 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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium.

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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
• PubChem CID: 135317263
• Molecular Formula: C38H39Cl2F4N10O8+
• Molecular Weight: 910.69 g/mol
• Exact Mass: 909.23
• 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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/C(OC(=O)C(F)(F)F)[N+](C)(C)Cc4c([N+](=O)[O-])ncn4C)CC3)C2=O)c1Cl
• InChI: InChI=1S/C38H39Cl2F4N10O8/c1-49-20-46-34(53(58)59)25(49)19-54(2,3)29(62-35(56)38(42,43)44)11-10-28(55)50-14-12-24(13-15-50)52-33-21(17-45-36(48-33)47-23-8-6-22(41)7-9-23)18-51(37(52)57)32-30(39)26(60-4)16-27(61-5)31(32)40/h6-11,16-17,20,24,29H,12-15,18-19H2,1-5H3,(H,45,47,48)/q+1/b11-10+
• InChIKey: ZIXJJUNKWDBKIJ-ZHACJKMWSA-N
• XLogP: 6.53
• TPSA: 187.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.69
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(4-fluoroanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium (CID 135317263) 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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium.

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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/C(OC(=O)C(F)(F)F)[N+](C)(C)Cc4c([N+](=O)[O-])ncn4C)CC3)C2=O)c1Cl.

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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The InChIKey is ZIXJJUNKWDBKIJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C38H39Cl2F4N10O8/c1-49-20-46-34(53(58)59)25(49)19-54(2,3)29(62-35(56)38(42,43)44)11-10-28(55)50-14-12-24(13-15-50)52-33-21(17-45-36(48-33)47-23-8-6-22(41)7-9-23)18-51(37(52)57)32-30(39)26(60-4)16-27(61-5)31(32)40/h6-11,16-17,20,24,29H,12-15,18-19H2,1-5H3,(H,45,47,48)/q+1/b11-10+.

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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

[(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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium has a molecular weight of 910.69 g/mol, XLogP of 6.53, 13 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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium is sourced from PubChem (CID 135317263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).