4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide

C26H34N10 — CID 156516557

IUPAC4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide
SMILESC/N=N/N=C(\N)c1ccc2c(c1)[nH]c1nc(Cc3ccccc3)nc(NCCCN(C)CCCN)c12
InChIInChI=1S/C26H34N10/c1-29-35-34-24(28)19-10-11-20-21(17-19)31-26-23(20)25(30-13-7-15-36(2)14-6-12-27)32-22(33-26)16-18-8-4-3-5-9-18/h3-5,8-11,17H,6-7,12-16,27H2,1-2H3,(H2,28,29,34)(H2,30,31,32,33)
InChIKeyZCPSPIITSARJSF-UHFFFAOYSA-N
MW486.63 g/mol
LogP3.49
Rot. Bonds12

About 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide

4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide (PubChem CID 156516557) has the molecular formula C26H34N10 and a molecular weight of 486.63 g/mol. Its IUPAC name is 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide.

Molecular Properties

Compound Name4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide
PubChem CID156516557
Molecular FormulaC26H34N10
Molecular Weight486.63 g/mol
Exact Mass486.30
IUPAC Name4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide
SMILESC/N=N/N=C(\N)c1ccc2c(c1)[nH]c1nc(Cc3ccccc3)nc(NCCCN(C)CCCN)c12
InChIInChI=1S/C26H34N10/c1-29-35-34-24(28)19-10-11-20-21(17-19)31-26-23(20)25(30-13-7-15-36(2)14-6-12-27)32-22(33-26)16-18-8-4-3-5-9-18/h3-5,8-11,17H,6-7,12-16,27H2,1-2H3,(H2,28,29,34)(H2,30,31,32,33)
InChIKeyZCPSPIITSARJSF-UHFFFAOYSA-N
XLogP3.49
TPSA145.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide?
The IUPAC name of 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide (CID 156516557) is 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide.
What is the SMILES notation for 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide?
The canonical SMILES for 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide is C/N=N/N=C(\N)c1ccc2c(c1)[nH]c1nc(Cc3ccccc3)nc(NCCCN(C)CCCN)c12.
What is the InChIKey of 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide?
The InChIKey is ZCPSPIITSARJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N10/c1-29-35-34-24(28)19-10-11-20-21(17-19)31-26-23(20)25(30-13-7-15-36(2)14-6-12-27)32-22(33-26)16-18-8-4-3-5-9-18/h3-5,8-11,17H,6-7,12-16,27H2,1-2H3,(H2,28,29,34)(H2,30,31,32,33).
What are the key properties of 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide?
4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide has a molecular weight of 486.63 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide is sourced from PubChem (CID 156516557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).