[(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium

C40H39Cl2N8O6+ — CID 158761164

About [(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium

[(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium (PubChem CID 158761164) has the molecular formula C40H39Cl2N8O6+ and a molecular weight of 798.71 g/mol. Its IUPAC name is [(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium
• PubChem CID: 158761164
• Molecular Formula: C40H39Cl2N8O6+
• Molecular Weight: 798.71 g/mol
• Exact Mass: 797.24
• IUPAC Name: [(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccncc4)nc3n(C(C)c3cccc(CC(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)c3)c2=O)c1Cl
• InChI: InChI=1S/C40H38Cl2N8O6/c1-24(26-9-6-8-25(18-26)19-30(51)10-7-17-50(2,3)23-27-11-16-44-37(27)49(53)54)48-38-28(22-45-40(47-38)46-29-12-14-43-15-13-29)20-31(39(48)52)34-35(41)32(55-4)21-33(56-5)36(34)42/h6-10,12-16,18,20-22,24H,11,17,19,23H2,1-5H3/p+1/b10-7+
• InChIKey: PCEKZEUWHIVVFA-JXMROGBWSA-O
• XLogP: 7.24
• TPSA: 163.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.71
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

The IUPAC name of [(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium (CID 158761164) is [(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium.

What is the SMILES notation for [(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

The canonical SMILES for [(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccncc4)nc3n(C(C)c3cccc(CC(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)c3)c2=O)c1Cl.

What is the InChIKey of [(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

The InChIKey is PCEKZEUWHIVVFA-JXMROGBWSA-O. The full InChI is InChI=1S/C40H38Cl2N8O6/c1-24(26-9-6-8-25(18-26)19-30(51)10-7-17-50(2,3)23-27-11-16-44-37(27)49(53)54)48-38-28(22-45-40(47-38)46-29-12-14-43-15-13-29)20-31(39(48)52)34-35(41)32(55-4)21-33(56-5)36(34)42/h6-10,12-16,18,20-22,24H,11,17,19,23H2,1-5H3/p+1/b10-7+.

What are the key properties of [(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

[(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium has a molecular weight of 798.71 g/mol, XLogP of 7.24, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium is sourced from PubChem (CID 158761164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).