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

C25H27N7 — CID 172964043

IUPAC2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N/N=C/C3=CCc4ccccc43)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C25H27N7/c1-18-9-13-21(14-10-18)27-23-28-24(30-25(29-23)32-15-5-2-6-16-32)31-26-17-20-12-11-19-7-3-4-8-22(19)20/h3-4,7-10,12-14,17H,2,5-6,11,15-16H2,1H3,(H2,27,28,29,30,31)/b26-17+
InChIKeyHUHBEJSIFXSPKG-YZSQISJMSA-N
MW425.54 g/mol
LogP4.95
Rot. Bonds6

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

2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 172964043) has the molecular formula C25H27N7 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID172964043
Molecular FormulaC25H27N7
Molecular Weight425.54 g/mol
Exact Mass425.23
IUPAC Name2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N/N=C/C3=CCc4ccccc43)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C25H27N7/c1-18-9-13-21(14-10-18)27-23-28-24(30-25(29-23)32-15-5-2-6-16-32)31-26-17-20-12-11-19-7-3-4-8-22(19)20/h3-4,7-10,12-14,17H,2,5-6,11,15-16H2,1H3,(H2,27,28,29,30,31)/b26-17+
InChIKeyHUHBEJSIFXSPKG-YZSQISJMSA-N
XLogP4.95
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.95
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

6-(azetidin-1-yl)-2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 172952007
2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine
CID 172920458
4-N-phenyl-6-piperidin-1-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 5071726
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)-[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-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
4-N-(4-fluorophenyl)-2-N-[(E)-(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 5334866
4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 2852361
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-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962248
4-N-phenyl-2-N-[(E)-pyridin-3-ylmethylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56688382
4-N-phenyl-6-piperidin-1-yl-2-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 5187463

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 172964043) is 2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N/N=C/C3=CCc4ccccc43)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is HUHBEJSIFXSPKG-YZSQISJMSA-N. The full InChI is InChI=1S/C25H27N7/c1-18-9-13-21(14-10-18)27-23-28-24(30-25(29-23)32-15-5-2-6-16-32)31-26-17-20-12-11-19-7-3-4-8-22(19)20/h3-4,7-10,12-14,17H,2,5-6,11,15-16H2,1H3,(H2,27,28,29,30,31)/b26-17+.
What are the key properties of 2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 425.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-3H-inden-1-ylmethylideneamino]-4-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 172964043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).