2-chloro-9-propan-2-ylpurine

C8H9ClN4 — CID 7147175

IUPAC2-chloro-9-propan-2-ylpurine
SMILESCC(C)n1cnc2cnc(Cl)nc21
InChIInChI=1S/C8H9ClN4/c1-5(2)13-4-11-6-3-10-8(9)12-7(6)13/h3-5H,1-2H3
InChIKeyRIBKWYDHQVKCIF-UHFFFAOYSA-N
MW196.64 g/mol
LogP2.06
Rot. Bonds1

About 2-chloro-9-propan-2-ylpurine

2-chloro-9-propan-2-ylpurine (PubChem CID 7147175) has the molecular formula C8H9ClN4 and a molecular weight of 196.64 g/mol. Its IUPAC name is 2-chloro-9-propan-2-ylpurine.

Molecular Properties

Compound Name2-chloro-9-propan-2-ylpurine
PubChem CID7147175
Molecular FormulaC8H9ClN4
Molecular Weight196.64 g/mol
Exact Mass196.05
IUPAC Name2-chloro-9-propan-2-ylpurine
SMILESCC(C)n1cnc2cnc(Cl)nc21
InChIInChI=1S/C8H9ClN4/c1-5(2)13-4-11-6-3-10-8(9)12-7(6)13/h3-5H,1-2H3
InChIKeyRIBKWYDHQVKCIF-UHFFFAOYSA-N
XLogP2.06
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-propan-2-ylpurine?
The IUPAC name of 2-chloro-9-propan-2-ylpurine (CID 7147175) is 2-chloro-9-propan-2-ylpurine.
What is the SMILES notation for 2-chloro-9-propan-2-ylpurine?
The canonical SMILES for 2-chloro-9-propan-2-ylpurine is CC(C)n1cnc2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-9-propan-2-ylpurine?
The InChIKey is RIBKWYDHQVKCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4/c1-5(2)13-4-11-6-3-10-8(9)12-7(6)13/h3-5H,1-2H3.
What are the key properties of 2-chloro-9-propan-2-ylpurine?
2-chloro-9-propan-2-ylpurine has a molecular weight of 196.64 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-propan-2-ylpurine is sourced from PubChem (CID 7147175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).