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

C39H41ClN9O6+ — CID 160973575

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

[(E)-5-[3-[1-[3-(2-chloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium (PubChem CID 160973575) has the molecular formula C39H41ClN9O6+ and a molecular weight of 767.27 g/mol. Its IUPAC name is [(E)-5-[3-[1-[3-(2-chloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(E)-5-[3-[1-[3-(2-chloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium
• PubChem CID: 160973575
• Molecular Formula: C39H41ClN9O6+
• Molecular Weight: 767.27 g/mol
• Exact Mass: 766.29
• IUPAC Name: [(E)-5-[3-[1-[3-(2-chloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccnc4)nc3N(C(C)c3cccc(CC(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)c3)C2=O)c1
• InChI: InChI=1S/C39H41ClN9O6/c1-25(27-10-6-9-26(17-27)18-31(50)12-8-16-49(2,3)24-28-13-15-42-36(28)48(52)53)47-37-29(21-43-38(45-37)44-30-11-7-14-41-22-30)23-46(39(47)51)33-19-32(54-4)20-34(55-5)35(33)40/h6-12,14-15,17,19-22,25H,13,16,18,23-24H2,1-5H3,(H,43,44,45)/q+1/b12-8+
• InChIKey: HQWXMIPDQMMVBV-XYOKQWHBSA-N
• XLogP: 6.70
• TPSA: 165.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.27
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[3-(2-chloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

The IUPAC name of [(E)-5-[3-[1-[3-(2-chloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium (CID 160973575) is [(E)-5-[3-[1-[3-(2-chloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-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-[3-(2-chloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium?

The canonical SMILES for [(E)-5-[3-[1-[3-(2-chloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccnc4)nc3N(C(C)c3cccc(CC(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=CC4)c3)C2=O)c1.

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

The InChIKey is HQWXMIPDQMMVBV-XYOKQWHBSA-N. The full InChI is InChI=1S/C39H41ClN9O6/c1-25(27-10-6-9-26(17-27)18-31(50)12-8-16-49(2,3)24-28-13-15-42-36(28)48(52)53)47-37-29(21-43-38(45-37)44-30-11-7-14-41-22-30)23-46(39(47)51)33-19-32(54-4)20-34(55-5)35(33)40/h6-12,14-15,17,19-22,25H,13,16,18,23-24H2,1-5H3,(H,43,44,45)/q+1/b12-8+.

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

[(E)-5-[3-[1-[3-(2-chloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium has a molecular weight of 767.27 g/mol, XLogP of 6.70, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[3-[1-[3-(2-chloro-3,5-dimethoxyphenyl)-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-oxopent-2-enyl]-dimethyl-[(5-nitro-3H-pyrrol-4-yl)methyl]azanium is sourced from PubChem (CID 160973575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).