6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine

C38H39BF2N10O3 — CID 162642453

IUPAC6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(OCCCn3cc(COCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C38H39BF2N10O3/c1-23-16-25(3)50-34(23)32(35-24(2)17-26(4)51(35)39(50,40)41)29-10-12-31(13-11-29)53-15-5-14-49-18-30(47-48-49)21-52-19-27-6-8-28(9-7-27)20-54-37-33-36(44-22-43-33)45-38(42)46-37/h6-13,16-18,22H,5,14-15,19-21H2,1-4H3,(H3,42,43,44,45,46)
InChIKeyKCWYFUZODCBQMC-UHFFFAOYSA-N
MW732.61 g/mol
LogP6.14
Rot. Bonds13

About 6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine

6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine (PubChem CID 162642453) has the molecular formula C38H39BF2N10O3 and a molecular weight of 732.61 g/mol. Its IUPAC name is 6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine.

Molecular Properties

Compound Name6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine
PubChem CID162642453
Molecular FormulaC38H39BF2N10O3
Molecular Weight732.61 g/mol
Exact Mass732.33
IUPAC Name6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(OCCCn3cc(COCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C38H39BF2N10O3/c1-23-16-25(3)50-34(23)32(35-24(2)17-26(4)51(35)39(50,40)41)29-10-12-31(13-11-29)53-15-5-14-49-18-30(47-48-49)21-52-19-27-6-8-28(9-7-27)20-54-37-33-36(44-22-43-33)45-38(42)46-37/h6-13,16-18,22H,5,14-15,19-21H2,1-4H3,(H3,42,43,44,45,46)
InChIKeyKCWYFUZODCBQMC-UHFFFAOYSA-N
XLogP6.14
TPSA146.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.61
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine?
The IUPAC name of 6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine (CID 162642453) is 6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine.
What is the SMILES notation for 6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine?
The canonical SMILES for 6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine is CC1=CC(C)=[N+]2C1=C(c1ccc(OCCCn3cc(COCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)cc1)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine?
The InChIKey is KCWYFUZODCBQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39BF2N10O3/c1-23-16-25(3)50-34(23)32(35-24(2)17-26(4)51(35)39(50,40)41)29-10-12-31(13-11-29)53-15-5-14-49-18-30(47-48-49)21-52-19-27-6-8-28(9-7-27)20-54-37-33-36(44-22-43-33)45-38(42)46-37/h6-13,16-18,22H,5,14-15,19-21H2,1-4H3,(H3,42,43,44,45,46).
What are the key properties of 6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine?
6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine has a molecular weight of 732.61 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[1-[3-[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl]triazol-4-yl]methoxymethyl]phenyl]methoxy]-7H-purin-2-amine is sourced from PubChem (CID 162642453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).