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

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

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Related Compounds

N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
CID 117080227
2-N-(pyridin-3-ylmethyl)-9-thiophen-3-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117079553
N-[4-[[2-(pyridin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
CID 117090451
2-chloro-N-propyl-9-thiophen-3-ylpurin-6-amine
CID 117084827
(2R)-1-(3-chloroanilino)propan-2-ol
CID 39237835
N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
CID 117091914
6-N-(3-chlorophenyl)-9-propan-2-ylpurine-2,6-diamine
CID 141182611
2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine
CID 11001320
6-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088360
2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
CID 117091353
6-N-(1,3-benzodioxol-5-yl)-2-N-pyrazin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093760
1-[3-[[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]amino]propyl]pyrrolidin-2-one
CID 117080093

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).