4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol

C26H32N6O2 — CID 987909

IUPAC4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol
SMILESCCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3n2C)c(O)c(CN2CCN(C)CC2)c1O
InChIInChI=1S/C26H32N6O2/c1-5-17-14-18(25(34)19(24(17)33)15-32-12-10-30(3)11-13-32)23-22(16(2)28-29-23)26-27-20-8-6-7-9-21(20)31(26)4/h6-9,14,33-34H,5,10-13,15H2,1-4H3,(H,28,29)
InChIKeyAFXHVGBMUFEZJZ-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.66
Rot. Bonds5

About 4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol

4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol (PubChem CID 987909) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol
PubChem CID987909
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol
SMILESCCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3n2C)c(O)c(CN2CCN(C)CC2)c1O
InChIInChI=1S/C26H32N6O2/c1-5-17-14-18(25(34)19(24(17)33)15-32-12-10-30(3)11-13-32)23-22(16(2)28-29-23)26-27-20-8-6-7-9-21(20)31(26)4/h6-9,14,33-34H,5,10-13,15H2,1-4H3,(H,28,29)
InChIKeyAFXHVGBMUFEZJZ-UHFFFAOYSA-N
XLogP3.66
TPSA93.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol?
The IUPAC name of 4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol (CID 987909) is 4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol is CCc1cc(-c2n[nH]c(C)c2-c2nc3ccccc3n2C)c(O)c(CN2CCN(C)CC2)c1O.
What is the InChIKey of 4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol?
The InChIKey is AFXHVGBMUFEZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-5-17-14-18(25(34)19(24(17)33)15-32-12-10-30(3)11-13-32)23-22(16(2)28-29-23)26-27-20-8-6-7-9-21(20)31(26)4/h6-9,14,33-34H,5,10-13,15H2,1-4H3,(H,28,29).
What are the key properties of 4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol?
4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol has a molecular weight of 460.58 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[5-methyl-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]benzene-1,3-diol is sourced from PubChem (CID 987909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).