[(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium

C29H26ClN8O3+ — CID 163730801

About [(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium

[(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium (PubChem CID 163730801) has the molecular formula C29H26ClN8O3+ and a molecular weight of 570.03 g/mol. Its IUPAC name is [(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: [(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium
• PubChem CID: 163730801
• Molecular Formula: C29H26ClN8O3+
• Molecular Weight: 570.03 g/mol
• Exact Mass: 569.18
• IUPAC Name: [(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium
• SMILES: C#Cc1cc(Nc2ncnc3cnc(NC(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=C(C#CC)C4)cc23)ccc1Cl
• InChI: InChI=1S/C29H25ClN8O3/c1-5-8-21-14-20(29(35-21)37(40)41)17-38(3,4)12-7-9-27(39)36-26-15-23-25(16-31-26)32-18-33-28(23)34-22-10-11-24(30)19(6-2)13-22/h2,7,9-11,13,15-16,18H,12,14,17H2,1,3-4H3,(H-,31,32,33,34,36,39)/p+1/b9-7+
• InChIKey: LTTPIXJJJHWEGO-VQHVLOKHSA-O
• XLogP: 4.33
• TPSA: 135.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.03
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium?

The IUPAC name of [(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium (CID 163730801) is [(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium.

What is the SMILES notation for [(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium?

The canonical SMILES for [(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium is C#Cc1cc(Nc2ncnc3cnc(NC(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=C(C#CC)C4)cc23)ccc1Cl.

What is the InChIKey of [(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium?

The InChIKey is LTTPIXJJJHWEGO-VQHVLOKHSA-O. The full InChI is InChI=1S/C29H25ClN8O3/c1-5-8-21-14-20(29(35-21)37(40)41)17-38(3,4)12-7-9-27(39)36-26-15-23-25(16-31-26)32-18-33-28(23)34-22-10-11-24(30)19(6-2)13-22/h2,7,9-11,13,15-16,18H,12,14,17H2,1,3-4H3,(H-,31,32,33,34,36,39)/p+1/b9-7+.

What are the key properties of [(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium?

[(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium has a molecular weight of 570.03 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(5-nitro-2-prop-1-ynyl-3H-pyrrol-4-yl)methyl]azanium is sourced from PubChem (CID 163730801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).