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

C31H31ClN9O4+ — CID 163437650

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

[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium (PubChem CID 163437650) has the molecular formula C31H31ClN9O4+ and a molecular weight of 629.10 g/mol. Its IUPAC name is [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium
• PubChem CID: 163437650
• Molecular Formula: C31H31ClN9O4+
• Molecular Weight: 629.10 g/mol
• Exact Mass: 628.22
• IUPAC Name: [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium
• SMILES: CC1=NC([N+](=O)[O-])=C(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(Nc4ccc(OCc5ccccn5)c(Cl)c4)ncnc3cn2)C1
• InChI: InChI=1S/C31H30ClN9O4/c1-20-13-21(31(37-20)40(43)44)17-41(2,3)12-6-8-29(42)39-28-15-24-26(16-34-28)35-19-36-30(24)38-22-9-10-27(25(32)14-22)45-18-23-7-4-5-11-33-23/h4-11,14-16,19H,12-13,17-18H2,1-3H3,(H-,34,35,36,38,39,42)/p+1/b8-6+
• InChIKey: ILWWNHCQPSLURX-SOFGYWHQSA-O
• XLogP: 5.32
• TPSA: 157.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.10
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium (CID 163437650) is [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium.

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

The canonical SMILES for [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium is CC1=NC([N+](=O)[O-])=C(C[N+](C)(C)C/C=C/C(=O)Nc2cc3c(Nc4ccc(OCc5ccccn5)c(Cl)c4)ncnc3cn2)C1.

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

The InChIKey is ILWWNHCQPSLURX-SOFGYWHQSA-O. The full InChI is InChI=1S/C31H30ClN9O4/c1-20-13-21(31(37-20)40(43)44)17-41(2,3)12-6-8-29(42)39-28-15-24-26(16-34-28)35-19-36-30(24)38-22-9-10-27(25(32)14-22)45-18-23-7-4-5-11-33-23/h4-11,14-16,19H,12-13,17-18H2,1-3H3,(H-,34,35,36,38,39,42)/p+1/b8-6+.

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

[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium has a molecular weight of 629.10 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-methyl-5-nitro-3H-pyrrol-4-yl)methyl]azanium is sourced from PubChem (CID 163437650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).