2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C22H28F3N7O — CID 117079786

IUPAC2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN3CCOCC3)nc21
InChIInChI=1S/C22H28F3N7O/c1-15(2)32-14-28-18-19(27-13-16-4-3-5-17(12-16)22(23,24)25)29-21(30-20(18)32)26-6-7-31-8-10-33-11-9-31/h3-5,12,14-15H,6-11,13H2,1-2H3,(H2,26,27,29,30)
InChIKeyMPMVYYTXCAQTBH-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.78
Rot. Bonds8

About 2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117079786) has the molecular formula C22H28F3N7O and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117079786
Molecular FormulaC22H28F3N7O
Molecular Weight463.51 g/mol
Exact Mass463.23
IUPAC Name2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN3CCOCC3)nc21
InChIInChI=1S/C22H28F3N7O/c1-15(2)32-14-28-18-19(27-13-16-4-3-5-17(12-16)22(23,24)25)29-21(30-20(18)32)26-6-7-31-8-10-33-11-9-31/h3-5,12,14-15H,6-11,13H2,1-2H3,(H2,26,27,29,30)
InChIKeyMPMVYYTXCAQTBH-UHFFFAOYSA-N
XLogP3.78
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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CID 2422
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CID 3087469
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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117079786) is 2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN3CCOCC3)nc21.
What is the InChIKey of 2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is MPMVYYTXCAQTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O/c1-15(2)32-14-28-18-19(27-13-16-4-3-5-17(12-16)22(23,24)25)29-21(30-20(18)32)26-6-7-31-8-10-33-11-9-31/h3-5,12,14-15H,6-11,13H2,1-2H3,(H2,26,27,29,30).
What are the key properties of 2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 463.51 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117079786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).