3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium

C29H35N8O2+ — CID 142967867

About 3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium

3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium (PubChem CID 142967867) has the molecular formula C29H35N8O2+ and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium.

Molecular Properties

• Compound Name: 3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
• PubChem CID: 142967867
• Molecular Formula: C29H35N8O2+
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.29
• IUPAC Name: 3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
• SMILES: [H]/N=C(\c1ccc(NC(=O)c2cc3ccccc3n2CC=C)c(OC)c1)c1c(N)ncnc1NC(CC)CC[NH3+]
• InChI: InChI=1S/C29H34N8O2/c1-4-14-37-22-9-7-6-8-18(22)15-23(37)29(38)36-21-11-10-19(16-24(21)39-3)26(31)25-27(32)33-17-34-28(25)35-20(5-2)12-13-30/h4,6-11,15-17,20,31H,1,5,12-14,30H2,2-3H3,(H,36,38)(H3,32,33,34,35)/p+1/b31-26+
• InChIKey: QHRVKAXIQQXERB-GKPLWNPISA-O
• XLogP: 3.70
• TPSA: 158.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium?

The IUPAC name of 3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium (CID 142967867) is 3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium.

What is the SMILES notation for 3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium?

The canonical SMILES for 3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium is [H]/N=C(\c1ccc(NC(=O)c2cc3ccccc3n2CC=C)c(OC)c1)c1c(N)ncnc1NC(CC)CC[NH3+].

What is the InChIKey of 3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium?

The InChIKey is QHRVKAXIQQXERB-GKPLWNPISA-O. The full InChI is InChI=1S/C29H34N8O2/c1-4-14-37-22-9-7-6-8-18(22)15-23(37)29(38)36-21-11-10-19(16-24(21)39-3)26(31)25-27(32)33-17-34-28(25)35-20(5-2)12-13-30/h4,6-11,15-17,20,31H,1,5,12-14,30H2,2-3H3,(H,36,38)(H3,32,33,34,35)/p+1/b31-26+.

What are the key properties of 3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium?

3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium has a molecular weight of 527.65 g/mol, XLogP of 3.70, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium is sourced from PubChem (CID 142967867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).