4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile

C23H25N7O — CID 44589964

IUPAC4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)[nH]c4c3)c(C#N)cnc2cc1OCCCN(C)C
InChIInChI=1S/C23H25N7O/c1-14-9-17-19(11-21(14)31-8-4-7-30(2)3)26-13-15(12-24)22(17)27-16-5-6-18-20(10-16)29-23(25)28-18/h5-6,9-11,13H,4,7-8H2,1-3H3,(H,26,27)(H3,25,28,29)
InChIKeyAKVAANQSTCMLRX-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.95
Rot. Bonds7

About 4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile

4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile (PubChem CID 44589964) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile
PubChem CID44589964
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile
SMILESCc1cc2c(Nc3ccc4nc(N)[nH]c4c3)c(C#N)cnc2cc1OCCCN(C)C
InChIInChI=1S/C23H25N7O/c1-14-9-17-19(11-21(14)31-8-4-7-30(2)3)26-13-15(12-24)22(17)27-16-5-6-18-20(10-16)29-23(25)28-18/h5-6,9-11,13H,4,7-8H2,1-3H3,(H,26,27)(H3,25,28,29)
InChIKeyAKVAANQSTCMLRX-UHFFFAOYSA-N
XLogP3.95
TPSA115.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile?
The IUPAC name of 4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile (CID 44589964) is 4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile.
What is the SMILES notation for 4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile?
The canonical SMILES for 4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile is Cc1cc2c(Nc3ccc4nc(N)[nH]c4c3)c(C#N)cnc2cc1OCCCN(C)C.
What is the InChIKey of 4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile?
The InChIKey is AKVAANQSTCMLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-14-9-17-19(11-21(14)31-8-4-7-30(2)3)26-13-15(12-24)22(17)27-16-5-6-18-20(10-16)29-23(25)28-18/h5-6,9-11,13H,4,7-8H2,1-3H3,(H,26,27)(H3,25,28,29).
What are the key properties of 4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile?
4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile has a molecular weight of 415.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3H-benzimidazol-5-yl)amino]-7-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carbonitrile is sourced from PubChem (CID 44589964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).