6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine

C23H23F3N6O2 — CID 117084242

IUPAC6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
SMILESCOc1ccc(CNc2nc(Nc3ccc(OC(F)(F)F)cc3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C23H23F3N6O2/c1-14(2)32-13-28-19-20(27-12-15-4-8-17(33-3)9-5-15)30-22(31-21(19)32)29-16-6-10-18(11-7-16)34-23(24,25)26/h4-11,13-14H,12H2,1-3H3,(H2,27,29,30,31)
InChIKeyYGWBUFJHUPTKHN-UHFFFAOYSA-N
MW472.47 g/mol
LogP5.67
Rot. Bonds8

About 6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine

6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine (PubChem CID 117084242) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
PubChem CID117084242
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
SMILESCOc1ccc(CNc2nc(Nc3ccc(OC(F)(F)F)cc3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C23H23F3N6O2/c1-14(2)32-13-28-19-20(27-12-15-4-8-17(33-3)9-5-15)30-22(31-21(19)32)29-16-6-10-18(11-7-16)34-23(24,25)26/h4-11,13-14H,12H2,1-3H3,(H2,27,29,30,31)
InChIKeyYGWBUFJHUPTKHN-UHFFFAOYSA-N
XLogP5.67
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The IUPAC name of 6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine (CID 117084242) is 6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The canonical SMILES for 6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine is COc1ccc(CNc2nc(Nc3ccc(OC(F)(F)F)cc3)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The InChIKey is YGWBUFJHUPTKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-14(2)32-13-28-19-20(27-12-15-4-8-17(33-3)9-5-15)30-22(31-21(19)32)29-16-6-10-18(11-7-16)34-23(24,25)26/h4-11,13-14H,12H2,1-3H3,(H2,27,29,30,31).
What are the key properties of 6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine has a molecular weight of 472.47 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine is sourced from PubChem (CID 117084242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).