N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine

C28H46N12 — CID 15333325

IUPACN,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine
SMILESC1CCN(c2nc(NCCNc3nc(N4CCCCC4)nc(N4CCCCC4)n3)nc(N3CCCCC3)n2)CC1
InChIInChI=1S/C28H46N12/c1-5-15-37(16-6-1)25-31-23(32-26(35-25)38-17-7-2-8-18-38)29-13-14-30-24-33-27(39-19-9-3-10-20-39)36-28(34-24)40-21-11-4-12-22-40/h1-22H2,(H,29,31,32,35)(H,30,33,34,36)
InChIKeyFTSCDGQGZFANLD-UHFFFAOYSA-N
MW550.76 g/mol
LogP3.54
Rot. Bonds9

About N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine

N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine (PubChem CID 15333325) has the molecular formula C28H46N12 and a molecular weight of 550.76 g/mol. Its IUPAC name is N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine
PubChem CID15333325
Molecular FormulaC28H46N12
Molecular Weight550.76 g/mol
Exact Mass550.40
IUPAC NameN,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine
SMILESC1CCN(c2nc(NCCNc3nc(N4CCCCC4)nc(N4CCCCC4)n3)nc(N3CCCCC3)n2)CC1
InChIInChI=1S/C28H46N12/c1-5-15-37(16-6-1)25-31-23(32-26(35-25)38-17-7-2-8-18-38)29-13-14-30-24-33-27(39-19-9-3-10-20-39)36-28(34-24)40-21-11-4-12-22-40/h1-22H2,(H,29,31,32,35)(H,30,33,34,36)
InChIKeyFTSCDGQGZFANLD-UHFFFAOYSA-N
XLogP3.54
TPSA114.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine with MolForge

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Related Compounds

2,4,6-tri(piperidin-1-yl)-1,3,5-triazine
CID 2827031
2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]acetic acid
CID 4767455
2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
CID 139460803
2-N-[2-(dimethylamino)ethyl]-4-N-methyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80769896
3-[(4-hydrazinyl-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 80942778
2-N-[2-(dimethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80769992
6-piperidin-1-yl-2-N-(3,3,3-trifluoropropyl)-1,3,5-triazine-2,4-diamine
CID 80828963
4-butyl-6-piperidin-1-yl-N-propyl-1,3,5-triazin-2-amine
CID 106659328
N-[2-[[4-(ethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]acetamide
CID 80775624
2-N-(2-ethoxyethyl)-4-N-ethyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80775050
5-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]pentan-1-ol
CID 107318317
6-piperidin-1-yl-2-N-(2-propan-2-yloxyethyl)-1,3,5-triazine-2,4-diamine
CID 104767021

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine?
The IUPAC name of N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine (CID 15333325) is N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine is C1CCN(c2nc(NCCNc3nc(N4CCCCC4)nc(N4CCCCC4)n3)nc(N3CCCCC3)n2)CC1.
What is the InChIKey of N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine?
The InChIKey is FTSCDGQGZFANLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N12/c1-5-15-37(16-6-1)25-31-23(32-26(35-25)38-17-7-2-8-18-38)29-13-14-30-24-33-27(39-19-9-3-10-20-39)36-28(34-24)40-21-11-4-12-22-40/h1-22H2,(H,29,31,32,35)(H,30,33,34,36).
What are the key properties of N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine?
N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine has a molecular weight of 550.76 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 15333325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).