1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol

C12H16ClN5O — CID 168921173

IUPAC1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol
SMILESCCn1cnc2c(N3CCC(O)CC3)nc(Cl)nc21
InChIInChI=1S/C12H16ClN5O/c1-2-17-7-14-9-10(17)15-12(13)16-11(9)18-5-3-8(19)4-6-18/h7-8,19H,2-6H2,1H3
InChIKeyNWXTURDAOAFBQU-UHFFFAOYSA-N
MW281.75 g/mol
LogP1.46
Rot. Bonds2

About 1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol

1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol (PubChem CID 168921173) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol.

Molecular Properties

Compound Name1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol
PubChem CID168921173
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol
SMILESCCn1cnc2c(N3CCC(O)CC3)nc(Cl)nc21
InChIInChI=1S/C12H16ClN5O/c1-2-17-7-14-9-10(17)15-12(13)16-11(9)18-5-3-8(19)4-6-18/h7-8,19H,2-6H2,1H3
InChIKeyNWXTURDAOAFBQU-UHFFFAOYSA-N
XLogP1.46
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol?
The IUPAC name of 1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol (CID 168921173) is 1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol.
What is the SMILES notation for 1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol?
The canonical SMILES for 1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol is CCn1cnc2c(N3CCC(O)CC3)nc(Cl)nc21.
What is the InChIKey of 1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol?
The InChIKey is NWXTURDAOAFBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-2-17-7-14-9-10(17)15-12(13)16-11(9)18-5-3-8(19)4-6-18/h7-8,19H,2-6H2,1H3.
What are the key properties of 1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol?
1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol has a molecular weight of 281.75 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol is sourced from PubChem (CID 168921173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).