[4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium

C30H30ClN10O4+ — CID 75603391

About [4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium

[4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium (PubChem CID 75603391) has the molecular formula C30H30ClN10O4+ and a molecular weight of 630.09 g/mol. Its IUPAC name is [4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
• PubChem CID: 75603391
• Molecular Formula: C30H30ClN10O4+
• Molecular Weight: 630.09 g/mol
• Exact Mass: 629.21
• IUPAC Name: [4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
• SMILES: Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)CC=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cn1
• InChI: InChI=1S/C30H29ClN10O4/c1-39-19-36-30(40(43)44)25(39)16-41(2,3)12-6-8-28(42)38-27-14-22-24(15-33-27)34-18-35-29(22)37-20-9-10-26(23(31)13-20)45-17-21-7-4-5-11-32-21/h4-11,13-15,18-19H,12,16-17H2,1-3H3,(H-,33,34,35,37,38,42)/p+1
• InChIKey: HWXUWAZXXFCTLH-UHFFFAOYSA-O
• XLogP: 4.81
• TPSA: 162.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.09
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
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 [4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The IUPAC name of [4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium (CID 75603391) is [4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium.

What is the SMILES notation for [4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The canonical SMILES for [4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium is Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)CC=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cn1.

What is the InChIKey of [4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The InChIKey is HWXUWAZXXFCTLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29ClN10O4/c1-39-19-36-30(40(43)44)25(39)16-41(2,3)12-6-8-28(42)38-27-14-22-24(15-33-27)34-18-35-29(22)37-20-9-10-26(23(31)13-20)45-17-21-7-4-5-11-32-21/h4-11,13-15,18-19H,12,16-17H2,1-3H3,(H-,33,34,35,37,38,42)/p+1.

What are the key properties of [4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium?

[4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium has a molecular weight of 630.09 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium is sourced from PubChem (CID 75603391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).