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

C37H39Cl2F3N11O8+ — CID 135318059

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-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)-2-oxo-7-(pyridin-3-ylamino)-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 135318059) has the molecular formula C37H39Cl2F3N11O8+ and a molecular weight of 893.69 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-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)-2-oxo-7-(pyridin-3-ylamino)-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: 135318059
• Molecular Formula: C37H39Cl2F3N11O8+
• Molecular Weight: 893.69 g/mol
• Exact Mass: 892.23
• 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-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(Nc4cccnc4)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/C37H39Cl2F3N11O8/c1-48-20-45-33(52(57)58)24(48)19-53(2,3)28(61-34(55)37(40,41)42)9-8-27(54)49-13-10-23(11-14-49)51-32-21(16-44-35(47-32)46-22-7-6-12-43-17-22)18-50(36(51)56)31-29(38)25(59-4)15-26(60-5)30(31)39/h6-9,12,15-17,20,23,28H,10-11,13-14,18-19H2,1-5H3,(H,44,46,47)/q+1/b9-8+
• InChIKey: HJULJKGHWQLSLB-CMDGGOBGSA-N
• XLogP: 5.78
• TPSA: 200.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.69
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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)-2-oxo-7-(pyridin-3-ylamino)-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)-2-oxo-7-(pyridin-3-ylamino)-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 135318059) 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-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)-2-oxo-7-(pyridin-3-ylamino)-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)-2-oxo-7-(pyridin-3-ylamino)-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(Nc4cccnc4)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)-2-oxo-7-(pyridin-3-ylamino)-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 HJULJKGHWQLSLB-CMDGGOBGSA-N. The full InChI is InChI=1S/C37H39Cl2F3N11O8/c1-48-20-45-33(52(57)58)24(48)19-53(2,3)28(61-34(55)37(40,41)42)9-8-27(54)49-13-10-23(11-14-49)51-32-21(16-44-35(47-32)46-22-7-6-12-43-17-22)18-50(36(51)56)31-29(38)25(59-4)15-26(60-5)30(31)39/h6-9,12,15-17,20,23,28H,10-11,13-14,18-19H2,1-5H3,(H,44,46,47)/q+1/b9-8+.

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-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)-2-oxo-7-(pyridin-3-ylamino)-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 893.69 g/mol, XLogP of 5.78, 13 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-oxo-1-(2,2,2-trifluoroacetyl)oxybut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium is sourced from PubChem (CID 135318059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).