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

C25H25N7 — CID 135566451

IUPAC4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)cc6)ccc45)nc23)CC1
InChIInChI=1S/C25H25N7/c1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-7-17(15-21(19)29-30-23)16-5-8-18(26)9-6-16/h2-10,15H,11-14,26H2,1H3,(H,27,28)(H,29,30)
InChIKeyLPSCCOBGZSKECZ-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.11
Rot. Bonds3

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

4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline (PubChem CID 135566451) has the molecular formula C25H25N7 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline.

Molecular Properties

Compound Name4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
PubChem CID135566451
Molecular FormulaC25H25N7
Molecular Weight423.52 g/mol
Exact Mass423.22
IUPAC Name4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline
SMILESCN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)cc6)ccc45)nc23)CC1
InChIInChI=1S/C25H25N7/c1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-7-17(15-21(19)29-30-23)16-5-8-18(26)9-6-16/h2-10,15H,11-14,26H2,1H3,(H,27,28)(H,29,30)
InChIKeyLPSCCOBGZSKECZ-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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Related Compounds

Ag-24322
CID 135413565
Ro 90-7501
CID 824226
2-(2H-indazol-3-yl)-1H-1,3-benzodiazole
CID 135464491
3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
CID 4644404
Bms-986299
CID 137498152
Methylproamine
CID 448201
6-methyl-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11168481
4-N-[2-benzyl-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
CID 71714981
6-Phenyl-3-[5-(piperidin-1-ylmethyl)-1h-indol-2-yl]-1h-indazole
CID 135559068
US10485800, Cmpd ID FS
CID 54765268
4-(1-Methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58266791
N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473368

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
The IUPAC name of 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline (CID 135566451) is 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline.
What is the SMILES notation for 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
The canonical SMILES for 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)cc6)ccc45)nc23)CC1.
What is the InChIKey of 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
The InChIKey is LPSCCOBGZSKECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7/c1-31-11-13-32(14-12-31)22-4-2-3-20-24(22)28-25(27-20)23-19-10-7-17(15-21(19)29-30-23)16-5-8-18(26)9-6-16/h2-10,15H,11-14,26H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline?
4-[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 4-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]aniline is sourced from PubChem (CID 135566451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).