2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine

C13H13ClN6 — CID 71719776

IUPAC2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cccnc3)nc(Cl)nc21
InChIInChI=1S/C13H13ClN6/c1-8(2)20-7-16-10-11(18-13(14)19-12(10)20)17-9-4-3-5-15-6-9/h3-8H,1-2H3,(H,17,18,19)
InChIKeySHGWYRLLDXZMHQ-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.20
Rot. Bonds3

About 2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine

2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine (PubChem CID 71719776) has the molecular formula C13H13ClN6 and a molecular weight of 288.74 g/mol. Its IUPAC name is 2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine
PubChem CID71719776
Molecular FormulaC13H13ClN6
Molecular Weight288.74 g/mol
Exact Mass288.09
IUPAC Name2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cccnc3)nc(Cl)nc21
InChIInChI=1S/C13H13ClN6/c1-8(2)20-7-16-10-11(18-13(14)19-12(10)20)17-9-4-3-5-15-6-9/h3-8H,1-2H3,(H,17,18,19)
InChIKeySHGWYRLLDXZMHQ-UHFFFAOYSA-N
XLogP3.20
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine?
The IUPAC name of 2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine (CID 71719776) is 2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine.
What is the SMILES notation for 2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine?
The canonical SMILES for 2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine is CC(C)n1cnc2c(Nc3cccnc3)nc(Cl)nc21.
What is the InChIKey of 2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine?
The InChIKey is SHGWYRLLDXZMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6/c1-8(2)20-7-16-10-11(18-13(14)19-12(10)20)17-9-4-3-5-15-6-9/h3-8H,1-2H3,(H,17,18,19).
What are the key properties of 2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine?
2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine has a molecular weight of 288.74 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-propan-2-yl-N-pyridin-3-ylpurin-6-amine is sourced from PubChem (CID 71719776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).