4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol

C30H25FN8O — CID 127040931

IUPAC4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol
SMILESCc1nc2cc(Nc3nc(Nc4ccc(O)cc4)nc(Nc4ccc(F)cc4)n3)ccc2n1Cc1ccccc1
InChIInChI=1S/C30H25FN8O/c1-19-32-26-17-24(13-16-27(26)39(19)18-20-5-3-2-4-6-20)35-30-37-28(33-22-9-7-21(31)8-10-22)36-29(38-30)34-23-11-14-25(40)15-12-23/h2-17,40H,18H2,1H3,(H3,33,34,35,36,37,38)
InChIKeyABCWFRVOCZSJLQ-UHFFFAOYSA-N
MW532.58 g/mol
LogP6.65
Rot. Bonds8

About 4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol

4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol (PubChem CID 127040931) has the molecular formula C30H25FN8O and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol
PubChem CID127040931
Molecular FormulaC30H25FN8O
Molecular Weight532.58 g/mol
Exact Mass532.21
IUPAC Name4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol
SMILESCc1nc2cc(Nc3nc(Nc4ccc(O)cc4)nc(Nc4ccc(F)cc4)n3)ccc2n1Cc1ccccc1
InChIInChI=1S/C30H25FN8O/c1-19-32-26-17-24(13-16-27(26)39(19)18-20-5-3-2-4-6-20)35-30-37-28(33-22-9-7-21(31)8-10-22)36-29(38-30)34-23-11-14-25(40)15-12-23/h2-17,40H,18H2,1H3,(H3,33,34,35,36,37,38)
InChIKeyABCWFRVOCZSJLQ-UHFFFAOYSA-N
XLogP6.65
TPSA112.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol?
The IUPAC name of 4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol (CID 127040931) is 4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol?
The canonical SMILES for 4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol is Cc1nc2cc(Nc3nc(Nc4ccc(O)cc4)nc(Nc4ccc(F)cc4)n3)ccc2n1Cc1ccccc1.
What is the InChIKey of 4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol?
The InChIKey is ABCWFRVOCZSJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN8O/c1-19-32-26-17-24(13-16-27(26)39(19)18-20-5-3-2-4-6-20)35-30-37-28(33-22-9-7-21(31)8-10-22)36-29(38-30)34-23-11-14-25(40)15-12-23/h2-17,40H,18H2,1H3,(H3,33,34,35,36,37,38).
What are the key properties of 4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol?
4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol has a molecular weight of 532.58 g/mol, XLogP of 6.65, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenol is sourced from PubChem (CID 127040931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).