methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate

C22H25F3N6O2 — CID 90318215

IUPACmethyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
SMILESCNc1nc2nc(C(=O)OC)nc(NC(C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N6O2/c1-12(14-5-4-6-14)27-17-16-18(29-19(28-17)20(32)33-3)30-21(26-2)31(16)11-13-7-9-15(10-8-13)22(23,24)25/h7-10,12,14H,4-6,11H2,1-3H3,(H2,26,27,28,29,30)
InChIKeySWCPVDGDCOMHPG-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.32
Rot. Bonds7

About methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate

methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate (PubChem CID 90318215) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
PubChem CID90318215
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Namemethyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
SMILESCNc1nc2nc(C(=O)OC)nc(NC(C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N6O2/c1-12(14-5-4-6-14)27-17-16-18(29-19(28-17)20(32)33-3)30-21(26-2)31(16)11-13-7-9-15(10-8-13)22(23,24)25/h7-10,12,14H,4-6,11H2,1-3H3,(H2,26,27,28,29,30)
InChIKeySWCPVDGDCOMHPG-UHFFFAOYSA-N
XLogP4.32
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate?
The IUPAC name of methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate (CID 90318215) is methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate.
What is the SMILES notation for methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate?
The canonical SMILES for methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate is CNc1nc2nc(C(=O)OC)nc(NC(C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate?
The InChIKey is SWCPVDGDCOMHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c1-12(14-5-4-6-14)27-17-16-18(29-19(28-17)20(32)33-3)30-21(26-2)31(16)11-13-7-9-15(10-8-13)22(23,24)25/h7-10,12,14H,4-6,11H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate?
methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate is sourced from PubChem (CID 90318215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).