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

C25H25N7 — CID 135928477

IUPAC3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6cccc(N)c6)ccc45)nc23)CC1
InChIInChI=1S/C25H25N7/c1-31-10-12-32(13-11-31)22-7-3-6-20-24(22)28-25(27-20)23-19-9-8-17(15-21(19)29-30-23)16-4-2-5-18(26)14-16/h2-9,14-15H,10-13,26H2,1H3,(H,27,28)(H,29,30)
InChIKeyUAXFZSPPERCTJU-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.11
Rot. Bonds3

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

3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline (PubChem CID 135928477) has the molecular formula C25H25N7 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline.

Molecular Properties

Compound Name3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
PubChem CID135928477
Molecular FormulaC25H25N7
Molecular Weight423.52 g/mol
Exact Mass423.22
IUPAC Name3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6cccc(N)c6)ccc45)nc23)CC1
InChIInChI=1S/C25H25N7/c1-31-10-12-32(13-11-31)22-7-3-6-20-24(22)28-25(27-20)23-19-9-8-17(15-21(19)29-30-23)16-4-2-5-18(26)14-16/h2-9,14-15H,10-13,26H2,1H3,(H,27,28)(H,29,30)
InChIKeyUAXFZSPPERCTJU-UHFFFAOYSA-N
XLogP4.11
TPSA89.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
The IUPAC name of 3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline (CID 135928477) is 3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline.
What is the SMILES notation for 3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
The canonical SMILES for 3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6cccc(N)c6)ccc45)nc23)CC1.
What is the InChIKey of 3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
The InChIKey is UAXFZSPPERCTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7/c1-31-10-12-32(13-11-31)22-7-3-6-20-24(22)28-25(27-20)23-19-9-8-17(15-21(19)29-30-23)16-4-2-5-18(26)14-16/h2-9,14-15H,10-13,26H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline has a molecular weight of 423.52 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline is sourced from PubChem (CID 135928477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).