2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one

C11H14ClN5O — CID 86653458

IUPAC2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one
SMILESCn1c(=O)n(C2CCNCC2)c2nc(Cl)ncc21
InChIInChI=1S/C11H14ClN5O/c1-16-8-6-14-10(12)15-9(8)17(11(16)18)7-2-4-13-5-3-7/h6-7,13H,2-5H2,1H3
InChIKeyPHIIWGFMHKIVHB-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.71
Rot. Bonds1

About 2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one

2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one (PubChem CID 86653458) has the molecular formula C11H14ClN5O and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one.

Molecular Properties

Compound Name2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one
PubChem CID86653458
Molecular FormulaC11H14ClN5O
Molecular Weight267.72 g/mol
Exact Mass267.09
IUPAC Name2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one
SMILESCn1c(=O)n(C2CCNCC2)c2nc(Cl)ncc21
InChIInChI=1S/C11H14ClN5O/c1-16-8-6-14-10(12)15-9(8)17(11(16)18)7-2-4-13-5-3-7/h6-7,13H,2-5H2,1H3
InChIKeyPHIIWGFMHKIVHB-UHFFFAOYSA-N
XLogP0.71
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one?
The IUPAC name of 2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one (CID 86653458) is 2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one.
What is the SMILES notation for 2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one?
The canonical SMILES for 2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one is Cn1c(=O)n(C2CCNCC2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one?
The InChIKey is PHIIWGFMHKIVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O/c1-16-8-6-14-10(12)15-9(8)17(11(16)18)7-2-4-13-5-3-7/h6-7,13H,2-5H2,1H3.
What are the key properties of 2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one?
2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one has a molecular weight of 267.72 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-9-piperidin-4-ylpurin-8-one is sourced from PubChem (CID 86653458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).