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

C39H37F2N8O6+ — CID 160963376

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

[(E)-5-[3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium (PubChem CID 160963376) has the molecular formula C39H37F2N8O6+ and a molecular weight of 751.77 g/mol. Its IUPAC name is [(E)-5-[3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(E)-5-[3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium
• PubChem CID: 160963376
• Molecular Formula: C39H37F2N8O6+
• Molecular Weight: 751.77 g/mol
• Exact Mass: 751.28
• IUPAC Name: [(E)-5-[3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium
• SMILES: COc1cc(OC)c(F)c(-c2cc3cnc(Nc4ccccn4)nc3n(Cc3cccc(CC(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)c3)c2=O)c1F
• InChI: InChI=1S/C39H36F2N8O6/c1-49(2,23-26-13-15-43-36(26)48(52)53)16-8-11-28(50)18-24-9-7-10-25(17-24)22-47-37-27(21-44-39(46-37)45-32-12-5-6-14-42-32)19-29(38(47)51)33-34(40)30(54-3)20-31(55-4)35(33)41/h5-12,14-15,17,19-21H,13,16,18,22-23H2,1-4H3/p+1/b11-8+
• InChIKey: APIUPLGHWXATAS-DHZHZOJOSA-O
• XLogP: 5.65
• TPSA: 163.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.77
LogP ≤ 5	5.65
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-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

The IUPAC name of [(E)-5-[3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium (CID 160963376) is [(E)-5-[3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium.

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

The canonical SMILES for [(E)-5-[3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium is COc1cc(OC)c(F)c(-c2cc3cnc(Nc4ccccn4)nc3n(Cc3cccc(CC(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)c3)c2=O)c1F.

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

The InChIKey is APIUPLGHWXATAS-DHZHZOJOSA-O. The full InChI is InChI=1S/C39H36F2N8O6/c1-49(2,23-26-13-15-43-36(26)48(52)53)16-8-11-28(50)18-24-9-7-10-25(17-24)22-47-37-27(21-44-39(46-37)45-32-12-5-6-14-42-32)19-29(38(47)51)33-34(40)30(54-3)20-31(55-4)35(33)41/h5-12,14-15,17,19-21H,13,16,18,22-23H2,1-4H3/p+1/b11-8+.

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

[(E)-5-[3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium has a molecular weight of 751.77 g/mol, XLogP of 5.65, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium is sourced from PubChem (CID 160963376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).