6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine

C31H24Cl2N6O — CID 70937570

IUPAC6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine
SMILESCc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4c(Cl)cc(-c5ccncc5)cc4Cl)c32)cc1
InChIInChI=1S/C31H24Cl2N6O/c1-19-3-7-21(8-4-19)17-39-18-35-29-27(39)30(38-31(37-29)36-24-9-5-20(2)6-10-24)40-28-25(32)15-23(16-26(28)33)22-11-13-34-14-12-22/h3-16,18H,17H2,1-2H3,(H,36,37,38)
InChIKeyACIQSADDPSQWDK-UHFFFAOYSA-N
MW567.48 g/mol
LogP8.40
Rot. Bonds7

About 6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine

6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine (PubChem CID 70937570) has the molecular formula C31H24Cl2N6O and a molecular weight of 567.48 g/mol. Its IUPAC name is 6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine
PubChem CID70937570
Molecular FormulaC31H24Cl2N6O
Molecular Weight567.48 g/mol
Exact Mass566.14
IUPAC Name6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine
SMILESCc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4c(Cl)cc(-c5ccncc5)cc4Cl)c32)cc1
InChIInChI=1S/C31H24Cl2N6O/c1-19-3-7-21(8-4-19)17-39-18-35-29-27(39)30(38-31(37-29)36-24-9-5-20(2)6-10-24)40-28-25(32)15-23(16-26(28)33)22-11-13-34-14-12-22/h3-16,18H,17H2,1-2H3,(H,36,37,38)
InChIKeyACIQSADDPSQWDK-UHFFFAOYSA-N
XLogP8.40
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.48
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine?
The IUPAC name of 6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine (CID 70937570) is 6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine.
What is the SMILES notation for 6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine?
The canonical SMILES for 6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine is Cc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4c(Cl)cc(-c5ccncc5)cc4Cl)c32)cc1.
What is the InChIKey of 6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine?
The InChIKey is ACIQSADDPSQWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2N6O/c1-19-3-7-21(8-4-19)17-39-18-35-29-27(39)30(38-31(37-29)36-24-9-5-20(2)6-10-24)40-28-25(32)15-23(16-26(28)33)22-11-13-34-14-12-22/h3-16,18H,17H2,1-2H3,(H,36,37,38).
What are the key properties of 6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine?
6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine has a molecular weight of 567.48 g/mol, XLogP of 8.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine is sourced from PubChem (CID 70937570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).