1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol

C18H17ClN6OS — CID 25024956

IUPAC1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(Nc2cccc(Cl)c2)c2ncn(-c3ccsc3)c2n1
InChIInChI=1S/C18H17ClN6OS/c1-11(26)8-20-18-23-16(22-13-4-2-3-12(19)7-13)15-17(24-18)25(10-21-15)14-5-6-27-9-14/h2-7,9-11,26H,8H2,1H3,(H2,20,22,23,24)
InChIKeyZOJDZOWUGNUOMF-UHFFFAOYSA-N
MW400.90 g/mol
LogP4.07
Rot. Bonds6

About 1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol

1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol (PubChem CID 25024956) has the molecular formula C18H17ClN6OS and a molecular weight of 400.90 g/mol. Its IUPAC name is 1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol
PubChem CID25024956
Molecular FormulaC18H17ClN6OS
Molecular Weight400.90 g/mol
Exact Mass400.09
IUPAC Name1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(Nc2cccc(Cl)c2)c2ncn(-c3ccsc3)c2n1
InChIInChI=1S/C18H17ClN6OS/c1-11(26)8-20-18-23-16(22-13-4-2-3-12(19)7-13)15-17(24-18)25(10-21-15)14-5-6-27-9-14/h2-7,9-11,26H,8H2,1H3,(H2,20,22,23,24)
InChIKeyZOJDZOWUGNUOMF-UHFFFAOYSA-N
XLogP4.07
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol?
The IUPAC name of 1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol (CID 25024956) is 1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol is CC(O)CNc1nc(Nc2cccc(Cl)c2)c2ncn(-c3ccsc3)c2n1.
What is the InChIKey of 1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol?
The InChIKey is ZOJDZOWUGNUOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6OS/c1-11(26)8-20-18-23-16(22-13-4-2-3-12(19)7-13)15-17(24-18)25(10-21-15)14-5-6-27-9-14/h2-7,9-11,26H,8H2,1H3,(H2,20,22,23,24).
What are the key properties of 1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol?
1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol has a molecular weight of 400.90 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-chloroanilino)-9-thiophen-3-ylpurin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 25024956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).