N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine

C28H31N7O2 — CID 135819915

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine
SMILESCOc1ccc(CNc2ccc3[nH]nc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)cc1OC
InChIInChI=1S/C28H31N7O2/c1-34-10-12-35(13-11-34)20-6-8-23-24(16-20)31-28(30-23)27-21-15-19(5-7-22(21)32-33-27)29-17-18-4-9-25(36-2)26(14-18)37-3/h4-9,14-16,29H,10-13,17H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyIZXCIMKSTKTUEF-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.49
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine

N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine (PubChem CID 135819915) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine
PubChem CID135819915
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine
SMILESCOc1ccc(CNc2ccc3[nH]nc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)cc1OC
InChIInChI=1S/C28H31N7O2/c1-34-10-12-35(13-11-34)20-6-8-23-24(16-20)31-28(30-23)27-21-15-19(5-7-22(21)32-33-27)29-17-18-4-9-25(36-2)26(14-18)37-3/h4-9,14-16,29H,10-13,17H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyIZXCIMKSTKTUEF-UHFFFAOYSA-N
XLogP4.49
TPSA94.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-(methoxymethyl)-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820161
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
2-(6-chloro-1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820212
3-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-methyl-1H-indazole
CID 135820455
N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine
CID 591998
3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazole-6-carbonitrile
CID 135820452
2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile
CID 135820485
1-[4-[2-(5-methoxy-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1-methylpiperazin-2-yl]-N,N-dimethylmethanamine
CID 154053542
1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea
CID 135820095
2-(5-methoxy-1H-indazol-3-yl)-N-(pyridin-2-ylmethyl)-3H-benzimidazol-5-amine
CID 135820215
2-(5-ethoxy-1H-indazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
CID 135820313
1-[2-(5-methoxy-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-N,N-dimethylpyrrolidin-3-amine
CID 135820363

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine (CID 135819915) is N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine is COc1ccc(CNc2ccc3[nH]nc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)c3c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine?
The InChIKey is IZXCIMKSTKTUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-34-10-12-35(13-11-34)20-6-8-23-24(16-20)31-28(30-23)27-21-15-19(5-7-22(21)32-33-27)29-17-18-4-9-25(36-2)26(14-18)37-3/h4-9,14-16,29H,10-13,17H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine?
N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine has a molecular weight of 497.60 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-amine is sourced from PubChem (CID 135819915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).