6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine

C15H15ClN4 — CID 139188676

IUPAC6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine
SMILESCc1ccc(-c2ncnc3c2ncn3C(C)C)cc1Cl
InChIInChI=1S/C15H15ClN4/c1-9(2)20-8-19-14-13(17-7-18-15(14)20)11-5-4-10(3)12(16)6-11/h4-9H,1-3H3
InChIKeyQCPWJAYIARNSEX-UHFFFAOYSA-N
MW286.77 g/mol
LogP4.04
Rot. Bonds2

About 6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine

6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine (PubChem CID 139188676) has the molecular formula C15H15ClN4 and a molecular weight of 286.77 g/mol. Its IUPAC name is 6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine.

Molecular Properties

Compound Name6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine
PubChem CID139188676
Molecular FormulaC15H15ClN4
Molecular Weight286.77 g/mol
Exact Mass286.10
IUPAC Name6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine
SMILESCc1ccc(-c2ncnc3c2ncn3C(C)C)cc1Cl
InChIInChI=1S/C15H15ClN4/c1-9(2)20-8-19-14-13(17-7-18-15(14)20)11-5-4-10(3)12(16)6-11/h4-9H,1-3H3
InChIKeyQCPWJAYIARNSEX-UHFFFAOYSA-N
XLogP4.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine?
The IUPAC name of 6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine (CID 139188676) is 6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine.
What is the SMILES notation for 6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine?
The canonical SMILES for 6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine is Cc1ccc(-c2ncnc3c2ncn3C(C)C)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine?
The InChIKey is QCPWJAYIARNSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4/c1-9(2)20-8-19-14-13(17-7-18-15(14)20)11-5-4-10(3)12(16)6-11/h4-9H,1-3H3.
What are the key properties of 6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine?
6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine has a molecular weight of 286.77 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine is sourced from PubChem (CID 139188676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).