4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

C26H29N7O2 — CID 44586615

IUPAC4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3nc4ccccc4[nH]3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C26H29N7O2/c1-32-9-11-33(12-10-32)8-5-13-35-24-15-22-19(14-23(24)34-2)25(18(16-27)17-28-22)31-26-29-20-6-3-4-7-21(20)30-26/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3,(H2,28,29,30,31)
InChIKeyDHGVOMBTMBBIFA-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.75
Rot. Bonds8

About 4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (PubChem CID 44586615) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
PubChem CID44586615
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3nc4ccccc4[nH]3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C26H29N7O2/c1-32-9-11-33(12-10-32)8-5-13-35-24-15-22-19(14-23(24)34-2)25(18(16-27)17-28-22)31-26-29-20-6-3-4-7-21(20)30-26/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3,(H2,28,29,30,31)
InChIKeyDHGVOMBTMBBIFA-UHFFFAOYSA-N
XLogP3.75
TPSA102.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile with MolForge

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Related Compounds

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CP-673451
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N-{4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1H-1,3-benzodiazol-2-amine
CID 11307497
4-[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-6,7-bis(2-methoxyethoxy)quinazoline
CID 117620118
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
CID 44176356
4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-[3-(1H-imidazol-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 5328951
4-Anilinoquinazoline 12
CID 5329040
4-Phenylamino-3-quinolinecarbonitrile 21
CID 5330090
2-{[2-(morpholin-4-yl)ethyl]amino}-8-[(3,4,5-trimethoxyphenyl)amino]-3H-imidazo[4,5-g]quinoline-7-carbonitrile
CID 5330117
8-[(5-methoxy-2-methylphenyl)amino]-2-{[2-(morpholin-4-yl)ethyl]amino}-3H-imidazo[4,5-g]quinoline-7-carbonitrile
CID 5330118

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The IUPAC name of 4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (CID 44586615) is 4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The canonical SMILES for 4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is COc1cc2c(Nc3nc4ccccc4[nH]3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The InChIKey is DHGVOMBTMBBIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-32-9-11-33(12-10-32)8-5-13-35-24-15-22-19(14-23(24)34-2)25(18(16-27)17-28-22)31-26-29-20-6-3-4-7-21(20)30-26/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile has a molecular weight of 471.57 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylamino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 44586615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).