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

C31H25ClN6O — CID 70937567

IUPAC6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine
SMILESCc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1
InChIInChI=1S/C31H25ClN6O/c1-20-3-7-22(8-4-20)18-38-19-34-29-28(38)30(37-31(36-29)35-25-10-5-21(2)6-11-25)39-27-12-9-24(17-26(27)32)23-13-15-33-16-14-23/h3-17,19H,18H2,1-2H3,(H,35,36,37)
InChIKeyWCMGSMFILKUCNH-UHFFFAOYSA-N
MW533.04 g/mol
LogP7.74
Rot. Bonds7

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

6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine (PubChem CID 70937567) has the molecular formula C31H25ClN6O and a molecular weight of 533.04 g/mol. Its IUPAC name is 6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine
PubChem CID70937567
Molecular FormulaC31H25ClN6O
Molecular Weight533.04 g/mol
Exact Mass532.18
IUPAC Name6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine
SMILESCc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1
InChIInChI=1S/C31H25ClN6O/c1-20-3-7-22(8-4-20)18-38-19-34-29-28(38)30(37-31(36-29)35-25-10-5-21(2)6-11-25)39-27-12-9-24(17-26(27)32)23-13-15-33-16-14-23/h3-17,19H,18H2,1-2H3,(H,35,36,37)
InChIKeyWCMGSMFILKUCNH-UHFFFAOYSA-N
XLogP7.74
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.04
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine?
The IUPAC name of 6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine (CID 70937567) is 6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine.
What is the SMILES notation for 6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine?
The canonical SMILES for 6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine is Cc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1.
What is the InChIKey of 6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine?
The InChIKey is WCMGSMFILKUCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN6O/c1-20-3-7-22(8-4-20)18-38-19-34-29-28(38)30(37-31(36-29)35-25-10-5-21(2)6-11-25)39-27-12-9-24(17-26(27)32)23-13-15-33-16-14-23/h3-17,19H,18H2,1-2H3,(H,35,36,37).
What are the key properties of 6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine?
6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine has a molecular weight of 533.04 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine is sourced from PubChem (CID 70937567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).