2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C27H28F3N7O3 — CID 117080117

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCCN4CCOCC4)nc(NCc4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C27H28F3N7O3/c28-27(29,30)20-4-1-18(2-5-20)15-37-16-33-23-24(31-7-8-36-9-11-38-12-10-36)34-26(35-25(23)37)32-14-19-3-6-21-22(13-19)40-17-39-21/h1-6,13,16H,7-12,14-15,17H2,(H2,31,32,34,35)
InChIKeyPNKVHIZCWXUPNP-UHFFFAOYSA-N
MW555.56 g/mol
LogP3.98
Rot. Bonds9

About 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117080117) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117080117
Molecular FormulaC27H28F3N7O3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCCN4CCOCC4)nc(NCc4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C27H28F3N7O3/c28-27(29,30)20-4-1-18(2-5-20)15-37-16-33-23-24(31-7-8-36-9-11-38-12-10-36)34-26(35-25(23)37)32-14-19-3-6-21-22(13-19)40-17-39-21/h1-6,13,16H,7-12,14-15,17H2,(H2,31,32,34,35)
InChIKeyPNKVHIZCWXUPNP-UHFFFAOYSA-N
XLogP3.98
TPSA98.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117080117) is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(NCCN4CCOCC4)nc(NCc4ccc5c(c4)OCO5)nc32)cc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is PNKVHIZCWXUPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c28-27(29,30)20-4-1-18(2-5-20)15-37-16-33-23-24(31-7-8-36-9-11-38-12-10-36)34-26(35-25(23)37)32-14-19-3-6-21-22(13-19)40-17-39-21/h1-6,13,16H,7-12,14-15,17H2,(H2,31,32,34,35).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 555.56 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117080117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).