3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol

C17H19N5O2 — CID 155552477

IUPAC3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol
SMILESCn1cnc2c(N3CCCCC3)nc(-c3cccc(O)c3O)nc21
InChIInChI=1S/C17H19N5O2/c1-21-10-18-13-16(21)19-15(11-6-5-7-12(23)14(11)24)20-17(13)22-8-3-2-4-9-22/h5-7,10,23-24H,2-4,8-9H2,1H3
InChIKeyCVSHWHKSCVVPPE-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.43
Rot. Bonds2

About 3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol

3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol (PubChem CID 155552477) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol
PubChem CID155552477
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol
SMILESCn1cnc2c(N3CCCCC3)nc(-c3cccc(O)c3O)nc21
InChIInChI=1S/C17H19N5O2/c1-21-10-18-13-16(21)19-15(11-6-5-7-12(23)14(11)24)20-17(13)22-8-3-2-4-9-22/h5-7,10,23-24H,2-4,8-9H2,1H3
InChIKeyCVSHWHKSCVVPPE-UHFFFAOYSA-N
XLogP2.43
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol?
The IUPAC name of 3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol (CID 155552477) is 3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol.
What is the SMILES notation for 3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol?
The canonical SMILES for 3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol is Cn1cnc2c(N3CCCCC3)nc(-c3cccc(O)c3O)nc21.
What is the InChIKey of 3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol?
The InChIKey is CVSHWHKSCVVPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-21-10-18-13-16(21)19-15(11-6-5-7-12(23)14(11)24)20-17(13)22-8-3-2-4-9-22/h5-7,10,23-24H,2-4,8-9H2,1H3.
What are the key properties of 3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol?
3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol has a molecular weight of 325.37 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methyl-6-piperidin-1-ylpurin-2-yl)benzene-1,2-diol is sourced from PubChem (CID 155552477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).