2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline

C26H27N7O — CID 135928479

IUPAC2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
SMILESCOc1cc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)ccc1N
InChIInChI=1S/C26H27N7O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-18-8-6-16(14-21(18)30-31-24)17-7-9-19(27)23(15-17)34-2/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyQKLPRGKIKLSPLY-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.12
Rot. Bonds4

About 2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline

2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline (PubChem CID 135928479) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline.

Molecular Properties

Compound Name2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
PubChem CID135928479
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
SMILESCOc1cc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)ccc1N
InChIInChI=1S/C26H27N7O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-18-8-6-16(14-21(18)30-31-24)17-7-9-19(27)23(15-17)34-2/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyQKLPRGKIKLSPLY-UHFFFAOYSA-N
XLogP4.12
TPSA99.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
The IUPAC name of 2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline (CID 135928479) is 2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline.
What is the SMILES notation for 2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
The canonical SMILES for 2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline is COc1cc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)ccc1N.
What is the InChIKey of 2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
The InChIKey is QKLPRGKIKLSPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-32-10-12-33(13-11-32)22-5-3-4-20-25(22)29-26(28-20)24-18-8-6-16(14-21(18)30-31-24)17-7-9-19(27)23(15-17)34-2/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline has a molecular weight of 453.55 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline is sourced from PubChem (CID 135928479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).