2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

C23H23N9O2 — CID 136832231

IUPAC2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(NN=Cc3c[nH]c4ccccc34)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H23N9O2/c33-32(34)18-10-8-17(9-11-18)26-21-27-22(29-23(28-21)31-12-4-1-5-13-31)30-25-15-16-14-24-20-7-3-2-6-19(16)20/h2-3,6-11,14-15,24H,1,4-5,12-13H2,(H2,26,27,28,29,30)
InChIKeyUTHLGIFAIPXDAU-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.44
Rot. Bonds7

About 2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 136832231) has the molecular formula C23H23N9O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID136832231
Molecular FormulaC23H23N9O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(NN=Cc3c[nH]c4ccccc34)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C23H23N9O2/c33-32(34)18-10-8-17(9-11-18)26-21-27-22(29-23(28-21)31-12-4-1-5-13-31)30-25-15-16-14-24-20-7-3-2-6-19(16)20/h2-3,6-11,14-15,24H,1,4-5,12-13H2,(H2,26,27,28,29,30)
InChIKeyUTHLGIFAIPXDAU-UHFFFAOYSA-N
XLogP4.44
TPSA137.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6244483
2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6104081
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135466655
2-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 136843437
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930
2-N-(1H-indol-3-ylmethylideneamino)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 3092789
2-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 136717071
2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3107517
2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
CID 136717885
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479387

Frequently Asked Questions

What is the IUPAC name of 2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 136832231) is 2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1ccc(Nc2nc(NN=Cc3c[nH]c4ccccc34)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is UTHLGIFAIPXDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O2/c33-32(34)18-10-8-17(9-11-18)26-21-27-22(29-23(28-21)31-12-4-1-5-13-31)30-25-15-16-14-24-20-7-3-2-6-19(16)20/h2-3,6-11,14-15,24H,1,4-5,12-13H2,(H2,26,27,28,29,30).
What are the key properties of 2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 457.50 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 136832231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).