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

C26H29N7O — CID 44586570

IUPAC4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3nc4ccccc4[nH]3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C26H29N7O/c1-18-14-20-23(15-24(18)34-13-5-8-33-11-9-32(2)10-12-33)28-17-19(16-27)25(20)31-26-29-21-6-3-4-7-22(21)30-26/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3,(H2,28,29,30,31)
InChIKeyCNSPDJCKWOBPKV-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.05
Rot. Bonds7

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

4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (PubChem CID 44586570) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
PubChem CID44586570
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCc1cc2c(Nc3nc4ccccc4[nH]3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C26H29N7O/c1-18-14-20-23(15-24(18)34-13-5-8-33-11-9-32(2)10-12-33)28-17-19(16-27)25(20)31-26-29-21-6-3-4-7-22(21)30-26/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3,(H2,28,29,30,31)
InChIKeyCNSPDJCKWOBPKV-UHFFFAOYSA-N
XLogP4.05
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Aminoquinazoline 20
CID 5330318
N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine
CID 16733534
2-Aminobenzimidazole, 12
CID 17755723
8-[(5-methoxy-2-methylphenyl)amino]-2-{[2-(morpholin-4-yl)ethyl]amino}-3H-imidazo[4,5-g]quinoline-7-carbonitrile
CID 5330118
N-(1H-indol-7-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330185
2-Aminoquinazoline 11
CID 5330310
5-[[1-[(1-Methylimidazol-2-yl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 50997767
5-{2-[4-(3H-Benzimidazol-4-ylmethyl)piperazin-1-yl]ethoxy}-2-methylquinoline
CID 10150796
4-(2-(4-Cyanophenylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yloxy)-3,5-dimethylbenzonitrile
CID 11954403
4-(7-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44129168
4-(3,4-dihydroisoquinolin-2(1H)-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
CID 942804
Darlifarnib
CID 169292289

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The IUPAC name of 4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (CID 44586570) is 4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The canonical SMILES for 4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is Cc1cc2c(Nc3nc4ccccc4[nH]3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The InChIKey is CNSPDJCKWOBPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-18-14-20-23(15-24(18)34-13-5-8-33-11-9-32(2)10-12-33)28-17-19(16-27)25(20)31-26-29-21-6-3-4-7-22(21)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-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile has a molecular weight of 455.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylamino)-6-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 44586570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).