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

C25H24BrN7O — CID 94845058

IUPAC2-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
SMILESCc1ccc(-c2ccc(/C=N\Nc3nc(Nc4ccccc4)nc(N4CCCC4)n3)o2)c(Br)c1
InChIInChI=1S/C25H24BrN7O/c1-17-9-11-20(21(26)15-17)22-12-10-19(34-22)16-27-32-24-29-23(28-18-7-3-2-4-8-18)30-25(31-24)33-13-5-6-14-33/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H2,28,29,30,31,32)/b27-16-
InChIKeyWVUDUBHZUVOULJ-YUMHPJSZSA-N
MW518.42 g/mol
LogP5.99
Rot. Bonds7

About 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

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 (PubChem CID 94845058) has the molecular formula C25H24BrN7O and a molecular weight of 518.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID94845058
Molecular FormulaC25H24BrN7O
Molecular Weight518.42 g/mol
Exact Mass517.12
IUPAC Name2-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
SMILESCc1ccc(-c2ccc(/C=N\Nc3nc(Nc4ccccc4)nc(N4CCCC4)n3)o2)c(Br)c1
InChIInChI=1S/C25H24BrN7O/c1-17-9-11-20(21(26)15-17)22-12-10-19(34-22)16-27-32-24-29-23(28-18-7-3-2-4-8-18)30-25(31-24)33-13-5-6-14-33/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H2,28,29,30,31,32)/b27-16-
InChIKeyWVUDUBHZUVOULJ-YUMHPJSZSA-N
XLogP5.99
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 55.99
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-[(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
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-(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
4-N-phenyl-6-piperidin-1-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 5071726
N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 2844460
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 172964043
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
6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 172952007
4-N-phenyl-2-N-[(E)-pyridin-3-ylmethylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56688382

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccc(/C=N\Nc3nc(Nc4ccccc4)nc(N4CCCC4)n3)o2)c(Br)c1.
What is the InChIKey of 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?
The InChIKey is WVUDUBHZUVOULJ-YUMHPJSZSA-N. The full InChI is InChI=1S/C25H24BrN7O/c1-17-9-11-20(21(26)15-17)22-12-10-19(34-22)16-27-32-24-29-23(28-18-7-3-2-4-8-18)30-25(31-24)33-13-5-6-14-33/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H2,28,29,30,31,32)/b27-16-.
What are the key properties of 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?
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 has a molecular weight of 518.42 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 94845058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).