2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

C26H26BrN7O — CID 50870597

IUPAC2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)c(Br)c1
InChIInChI=1S/C26H26BrN7O/c1-18-10-12-21(22(27)16-18)23-13-11-20(35-23)17-28-33-25-30-24(29-19-8-4-2-5-9-19)31-26(32-25)34-14-6-3-7-15-34/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3,(H2,29,30,31,32,33)/b28-17+
InChIKeyLCINSYOAPHIFMJ-OGLMXYFKSA-N
MW532.45 g/mol
LogP6.38
Rot. Bonds7

About 2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 50870597) has the molecular formula C26H26BrN7O and a molecular weight of 532.45 g/mol. Its IUPAC name is 2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID50870597
Molecular FormulaC26H26BrN7O
Molecular Weight532.45 g/mol
Exact Mass531.14
IUPAC Name2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)c(Br)c1
InChIInChI=1S/C26H26BrN7O/c1-18-10-12-21(22(27)16-18)23-13-11-20(35-23)17-28-33-25-30-24(29-19-8-4-2-5-9-19)31-26(32-25)34-14-6-3-7-15-34/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3,(H2,29,30,31,32,33)/b28-17+
InChIKeyLCINSYOAPHIFMJ-OGLMXYFKSA-N
XLogP6.38
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.45
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 94845058
2-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 6242628
2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6172842
4-N-phenyl-6-piperidin-1-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 5071726
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 2844460
2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 172964043
4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56698753
2-N-[(2,6-dichlorophenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 3592088
2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 85026567
2-[[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-3,4-dibromo-6-ethoxyphenol
CID 4224176
6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 172952007

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 50870597) is 2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is Cc1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)c(Br)c1.
What is the InChIKey of 2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is LCINSYOAPHIFMJ-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H26BrN7O/c1-18-10-12-21(22(27)16-18)23-13-11-20(35-23)17-28-33-25-30-24(29-19-8-4-2-5-9-19)31-26(32-25)34-14-6-3-7-15-34/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3,(H2,29,30,31,32,33)/b28-17+.
What are the key properties of 2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 532.45 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 50870597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).