2-chloro-9-(4-propan-2-yloxyphenyl)purine

C14H13ClN4O — CID 134179375

IUPAC2-chloro-9-(4-propan-2-yloxyphenyl)purine
SMILESCC(C)Oc1ccc(-n2cnc3cnc(Cl)nc32)cc1
InChIInChI=1S/C14H13ClN4O/c1-9(2)20-11-5-3-10(4-6-11)19-8-17-12-7-16-14(15)18-13(12)19/h3-9H,1-2H3
InChIKeyIPWWIXMFLXNCOX-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.26
Rot. Bonds3

About 2-chloro-9-(4-propan-2-yloxyphenyl)purine

2-chloro-9-(4-propan-2-yloxyphenyl)purine (PubChem CID 134179375) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 2-chloro-9-(4-propan-2-yloxyphenyl)purine.

Molecular Properties

Compound Name2-chloro-9-(4-propan-2-yloxyphenyl)purine
PubChem CID134179375
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name2-chloro-9-(4-propan-2-yloxyphenyl)purine
SMILESCC(C)Oc1ccc(-n2cnc3cnc(Cl)nc32)cc1
InChIInChI=1S/C14H13ClN4O/c1-9(2)20-11-5-3-10(4-6-11)19-8-17-12-7-16-14(15)18-13(12)19/h3-9H,1-2H3
InChIKeyIPWWIXMFLXNCOX-UHFFFAOYSA-N
XLogP3.26
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(4-propan-2-yloxyphenyl)purine?
The IUPAC name of 2-chloro-9-(4-propan-2-yloxyphenyl)purine (CID 134179375) is 2-chloro-9-(4-propan-2-yloxyphenyl)purine.
What is the SMILES notation for 2-chloro-9-(4-propan-2-yloxyphenyl)purine?
The canonical SMILES for 2-chloro-9-(4-propan-2-yloxyphenyl)purine is CC(C)Oc1ccc(-n2cnc3cnc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-9-(4-propan-2-yloxyphenyl)purine?
The InChIKey is IPWWIXMFLXNCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-9(2)20-11-5-3-10(4-6-11)19-8-17-12-7-16-14(15)18-13(12)19/h3-9H,1-2H3.
What are the key properties of 2-chloro-9-(4-propan-2-yloxyphenyl)purine?
2-chloro-9-(4-propan-2-yloxyphenyl)purine has a molecular weight of 288.74 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(4-propan-2-yloxyphenyl)purine is sourced from PubChem (CID 134179375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).