2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C31H23F3N6O2 — CID 117086588

IUPAC2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCOc1ccc(-c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cn1
InChIInChI=1S/C31H23F3N6O2/c1-41-26-16-9-21(17-35-26)28-38-29(37-23-12-14-25(15-13-23)42-24-5-3-2-4-6-24)27-30(39-28)40(19-36-27)18-20-7-10-22(11-8-20)31(32,33)34/h2-17,19H,18H2,1H3,(H,37,38,39)
InChIKeyRYPRXBGRSJWZBO-UHFFFAOYSA-N
MW568.56 g/mol
LogP7.50
Rot. Bonds8

About 2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117086588) has the molecular formula C31H23F3N6O2 and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117086588
Molecular FormulaC31H23F3N6O2
Molecular Weight568.56 g/mol
Exact Mass568.18
IUPAC Name2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCOc1ccc(-c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cn1
InChIInChI=1S/C31H23F3N6O2/c1-41-26-16-9-21(17-35-26)28-38-29(37-23-12-14-25(15-13-23)42-24-5-3-2-4-6-24)27-30(39-28)40(19-36-27)18-20-7-10-22(11-8-20)31(32,33)34/h2-17,19H,18H2,1H3,(H,37,38,39)
InChIKeyRYPRXBGRSJWZBO-UHFFFAOYSA-N
XLogP7.50
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117086588) is 2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is COc1ccc(-c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cn1.
What is the InChIKey of 2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is RYPRXBGRSJWZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N6O2/c1-41-26-16-9-21(17-35-26)28-38-29(37-23-12-14-25(15-13-23)42-24-5-3-2-4-6-24)27-30(39-28)40(19-36-27)18-20-7-10-22(11-8-20)31(32,33)34/h2-17,19H,18H2,1H3,(H,37,38,39).
What are the key properties of 2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 568.56 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117086588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).