[(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

C19H23ClN6O — CID 10738939

IUPAC[(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N3CCC[C@@H]3CO)nc21
InChIInChI=1S/C19H23ClN6O/c1-12(2)26-11-21-16-17(22-14-6-3-5-13(20)9-14)23-19(24-18(16)26)25-8-4-7-15(25)10-27/h3,5-6,9,11-12,15,27H,4,7-8,10H2,1-2H3,(H,22,23,24)/t15-/m1/s1
InChIKeyQOYOZUYEXLCNGI-OAHLLOKOSA-N
MW386.89 g/mol
LogP3.77
Rot. Bonds5

About [(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol

[(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 10738939) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is [(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID10738939
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name[(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESCC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N3CCC[C@@H]3CO)nc21
InChIInChI=1S/C19H23ClN6O/c1-12(2)26-11-21-16-17(22-14-6-3-5-13(20)9-14)23-19(24-18(16)26)25-8-4-7-15(25)10-27/h3,5-6,9,11-12,15,27H,4,7-8,10H2,1-2H3,(H,22,23,24)/t15-/m1/s1
InChIKeyQOYOZUYEXLCNGI-OAHLLOKOSA-N
XLogP3.77
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol (CID 10738939) is [(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N3CCC[C@@H]3CO)nc21.
What is the InChIKey of [(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is QOYOZUYEXLCNGI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23ClN6O/c1-12(2)26-11-21-16-17(22-14-6-3-5-13(20)9-14)23-19(24-18(16)26)25-8-4-7-15(25)10-27/h3,5-6,9,11-12,15,27H,4,7-8,10H2,1-2H3,(H,22,23,24)/t15-/m1/s1.
What are the key properties of [(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol?
[(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 386.89 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 10738939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).