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

C37H44Cl2F3N10O9+ — CID 135317272

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-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-(oxan-4-ylamino)-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 135317272) has the molecular formula C37H44Cl2F3N10O9+ and a molecular weight of 900.72 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-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-(oxan-4-ylamino)-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: 135317272
• Molecular Formula: C37H44Cl2F3N10O9+
• Molecular Weight: 900.72 g/mol
• Exact Mass: 899.26
• 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-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(NC4CCOCC4)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/C37H44Cl2F3N10O9/c1-47-20-44-33(51(56)57)24(47)19-52(2,3)28(61-34(54)37(40,41)42)7-6-27(53)48-12-8-23(9-13-48)50-32-21(17-43-35(46-32)45-22-10-14-60-15-11-22)18-49(36(50)55)31-29(38)25(58-4)16-26(59-5)30(31)39/h6-7,16-17,20,22-23,28H,8-15,18-19H2,1-5H3,(H,43,45,46)/q+1/b7-6+
• InChIKey: UJPPKHKGIQVJQJ-VOTSOKGWSA-N
• XLogP: 5.24
• TPSA: 196.62 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	900.72
LogP ≤ 5	5.24
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)-7-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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 135317272) 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-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-(oxan-4-ylamino)-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-(oxan-4-ylamino)-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(NC4CCOCC4)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-(oxan-4-ylamino)-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 UJPPKHKGIQVJQJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C37H44Cl2F3N10O9/c1-47-20-44-33(51(56)57)24(47)19-52(2,3)28(61-34(54)37(40,41)42)7-6-27(53)48-12-8-23(9-13-48)50-32-21(17-43-35(46-32)45-22-10-14-60-15-11-22)18-49(36(50)55)31-29(38)25(58-4)16-26(59-5)30(31)39/h6-7,16-17,20,22-23,28H,8-15,18-19H2,1-5H3,(H,43,45,46)/q+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-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-(oxan-4-ylamino)-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 900.72 g/mol, XLogP of 5.24, 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)-7-(oxan-4-ylamino)-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 135317272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).