[1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol

C21H27N6O2P — CID 70683852

IUPAC[1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol
SMILESC=Cn1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCC(CO)CC3)nc21
InChIInChI=1S/C21H27N6O2P/c1-4-26-14-22-18-19(23-16-5-7-17(8-6-16)30(2,3)29)24-21(25-20(18)26)27-11-9-15(13-28)10-12-27/h4-8,14-15,28H,1,9-13H2,2-3H3,(H,23,24,25)
InChIKeyPEQXIHFKWMSQFO-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.13
Rot. Bonds6

About [1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol

[1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol (PubChem CID 70683852) has the molecular formula C21H27N6O2P and a molecular weight of 426.46 g/mol. Its IUPAC name is [1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol
PubChem CID70683852
Molecular FormulaC21H27N6O2P
Molecular Weight426.46 g/mol
Exact Mass426.19
IUPAC Name[1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol
SMILESC=Cn1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCC(CO)CC3)nc21
InChIInChI=1S/C21H27N6O2P/c1-4-26-14-22-18-19(23-16-5-7-17(8-6-16)30(2,3)29)24-21(25-20(18)26)27-11-9-15(13-28)10-12-27/h4-8,14-15,28H,1,9-13H2,2-3H3,(H,23,24,25)
InChIKeyPEQXIHFKWMSQFO-UHFFFAOYSA-N
XLogP3.13
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol (CID 70683852) is [1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol is C=Cn1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCC(CO)CC3)nc21.
What is the InChIKey of [1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol?
The InChIKey is PEQXIHFKWMSQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N6O2P/c1-4-26-14-22-18-19(23-16-5-7-17(8-6-16)30(2,3)29)24-21(25-20(18)26)27-11-9-15(13-28)10-12-27/h4-8,14-15,28H,1,9-13H2,2-3H3,(H,23,24,25).
What are the key properties of [1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol?
[1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol has a molecular weight of 426.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 70683852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).