6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine

C40H72Cl2N12O2 — CID 19090182

IUPAC6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
SMILESCCCC(Nc1nc(Cl)nc(NCCCCCCNc2nc(Cl)nc(NC(CCC)C3CC(C)(C)N(OC)C(C)(C)C3)n2)n1)C1CC(C)(C)N(OC)C(C)(C)C1
InChIInChI=1S/C40H72Cl2N12O2/c1-13-19-29(27-23-37(3,4)53(55-11)38(5,6)24-27)45-35-49-31(41)47-33(51-35)43-21-17-15-16-18-22-44-34-48-32(42)50-36(52-34)46-30(20-14-2)28-25-39(7,8)54(56-12)40(9,10)26-28/h27-30H,13-26H2,1-12H3,(H2,43,45,47,49,51)(H2,44,46,48,50,52)
InChIKeyHHGGXIHPJZBCEO-UHFFFAOYSA-N
MW824.00 g/mol
LogP9.27
Rot. Bonds21

About 6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine

6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine (PubChem CID 19090182) has the molecular formula C40H72Cl2N12O2 and a molecular weight of 824.00 g/mol. Its IUPAC name is 6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
PubChem CID19090182
Molecular FormulaC40H72Cl2N12O2
Molecular Weight824.00 g/mol
Exact Mass822.53
IUPAC Name6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
SMILESCCCC(Nc1nc(Cl)nc(NCCCCCCNc2nc(Cl)nc(NC(CCC)C3CC(C)(C)N(OC)C(C)(C)C3)n2)n1)C1CC(C)(C)N(OC)C(C)(C)C1
InChIInChI=1S/C40H72Cl2N12O2/c1-13-19-29(27-23-37(3,4)53(55-11)38(5,6)24-27)45-35-49-31(41)47-33(51-35)43-21-17-15-16-18-22-44-34-48-32(42)50-36(52-34)46-30(20-14-2)28-25-39(7,8)54(56-12)40(9,10)26-28/h27-30H,13-26H2,1-12H3,(H2,43,45,47,49,51)(H2,44,46,48,50,52)
InChIKeyHHGGXIHPJZBCEO-UHFFFAOYSA-N
XLogP9.27
TPSA150.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.00
LogP ≤ 59.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine (CID 19090182) is 6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine is CCCC(Nc1nc(Cl)nc(NCCCCCCNc2nc(Cl)nc(NC(CCC)C3CC(C)(C)N(OC)C(C)(C)C3)n2)n1)C1CC(C)(C)N(OC)C(C)(C)C1.
What is the InChIKey of 6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is HHGGXIHPJZBCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72Cl2N12O2/c1-13-19-29(27-23-37(3,4)53(55-11)38(5,6)24-27)45-35-49-31(41)47-33(51-35)43-21-17-15-16-18-22-44-34-48-32(42)50-36(52-34)46-30(20-14-2)28-25-39(7,8)54(56-12)40(9,10)26-28/h27-30H,13-26H2,1-12H3,(H2,43,45,47,49,51)(H2,44,46,48,50,52).
What are the key properties of 6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 824.00 g/mol, XLogP of 9.27, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[6-[[4-chloro-6-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butylamino]-1,3,5-triazin-2-yl]amino]hexyl]-2-N-[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 19090182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).