[5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate

C20H22ClN5O3 — CID 167153092

IUPAC[5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1CCC(n2cnc3c(NCc4cccc(C)c4)nc(Cl)nc32)O1
InChIInChI=1S/C20H22ClN5O3/c1-12-4-3-5-14(8-12)9-22-18-17-19(25-20(21)24-18)26(11-23-17)16-7-6-15(29-16)10-28-13(2)27/h3-5,8,11,15-16H,6-7,9-10H2,1-2H3,(H,22,24,25)
InChIKeyKBAUVZOVLSQOCY-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.64
Rot. Bonds6

About [5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate

[5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 167153092) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is [5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID167153092
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name[5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1CCC(n2cnc3c(NCc4cccc(C)c4)nc(Cl)nc32)O1
InChIInChI=1S/C20H22ClN5O3/c1-12-4-3-5-14(8-12)9-22-18-17-19(25-20(21)24-18)26(11-23-17)16-7-6-15(29-16)10-28-13(2)27/h3-5,8,11,15-16H,6-7,9-10H2,1-2H3,(H,22,24,25)
InChIKeyKBAUVZOVLSQOCY-UHFFFAOYSA-N
XLogP3.64
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate 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 [5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate (CID 167153092) is [5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1CCC(n2cnc3c(NCc4cccc(C)c4)nc(Cl)nc32)O1.
What is the InChIKey of [5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is KBAUVZOVLSQOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-12-4-3-5-14(8-12)9-22-18-17-19(25-20(21)24-18)26(11-23-17)16-7-6-15(29-16)10-28-13(2)27/h3-5,8,11,15-16H,6-7,9-10H2,1-2H3,(H,22,24,25).
What are the key properties of [5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate?
[5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 415.88 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 167153092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).