6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

C23H23N7 — CID 172952007

IUPAC6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N/N=C/C3=CCc4ccccc43)nc(N3CCC3)n2)cc1
InChIInChI=1S/C23H23N7/c1-16-7-11-19(12-8-16)25-21-26-22(28-23(27-21)30-13-4-14-30)29-24-15-18-10-9-17-5-2-3-6-20(17)18/h2-3,5-8,10-12,15H,4,9,13-14H2,1H3,(H2,25,26,27,28,29)/b24-15+
InChIKeyYWELVFRAGZROHB-BUVRLJJBSA-N
MW397.49 g/mol
LogP4.17
Rot. Bonds6

About 6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 172952007) has the molecular formula C23H23N7 and a molecular weight of 397.49 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID172952007
Molecular FormulaC23H23N7
Molecular Weight397.49 g/mol
Exact Mass397.20
IUPAC Name6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N/N=C/C3=CCc4ccccc43)nc(N3CCC3)n2)cc1
InChIInChI=1S/C23H23N7/c1-16-7-11-19(12-8-16)25-21-26-22(28-23(27-21)30-13-4-14-30)29-24-15-18-10-9-17-5-2-3-6-20(17)18/h2-3,5-8,10-12,15H,4,9,13-14H2,1H3,(H2,25,26,27,28,29)/b24-15+
InChIKeyYWELVFRAGZROHB-BUVRLJJBSA-N
XLogP4.17
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 172964043
2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine
CID 172920458
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
2-N-[(E)-benzylideneamino]-6-(4-benzylpiperidin-1-yl)-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 90484633
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
4-N-phenyl-6-piperidin-1-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 5071726
4-N-(4-methylphenyl)-6-morpholin-4-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 153389162
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
4-N-phenyl-2-N-[(E)-pyridin-3-ylmethylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56688382
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
4-chloro-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine;4-N-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine;1-N-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine;4,6-dichloro-N-(4-methylphenyl)-1,3,5-triazin-2-amine;4-N-[4-(dimethylamino)phenyl]-2-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;1-N-(4-hydrazinyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine;3H-indene-1-carbaldehyde;4-methylaniline;2,4,6-trichloro-1,3,5-triazine
CID 172952213
4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 2852361

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 172952007) is 6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N/N=C/C3=CCc4ccccc43)nc(N3CCC3)n2)cc1.
What is the InChIKey of 6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is YWELVFRAGZROHB-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H23N7/c1-16-7-11-19(12-8-16)25-21-26-22(28-23(27-21)30-13-4-14-30)29-24-15-18-10-9-17-5-2-3-6-20(17)18/h2-3,5-8,10-12,15H,4,9,13-14H2,1H3,(H2,25,26,27,28,29)/b24-15+.
What are the key properties of 6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 397.49 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 172952007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).