3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol

C22H25N7O2S — CID 155541726

IUPAC3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol
SMILESOCCCNc1nc(Nc2ccc(Oc3nccs3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C22H25N7O2S/c30-12-3-10-23-21-27-19(18-20(28-21)29(14-25-18)16-4-1-2-5-16)26-15-6-8-17(9-7-15)31-22-24-11-13-32-22/h6-9,11,13-14,16,30H,1-5,10,12H2,(H2,23,26,27,28)
InChIKeyJDZJXQYJXNIGMG-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.73
Rot. Bonds9

About 3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol

3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol (PubChem CID 155541726) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol
PubChem CID155541726
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol
SMILESOCCCNc1nc(Nc2ccc(Oc3nccs3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C22H25N7O2S/c30-12-3-10-23-21-27-19(18-20(28-21)29(14-25-18)16-4-1-2-5-16)26-15-6-8-17(9-7-15)31-22-24-11-13-32-22/h6-9,11,13-14,16,30H,1-5,10,12H2,(H2,23,26,27,28)
InChIKeyJDZJXQYJXNIGMG-UHFFFAOYSA-N
XLogP4.73
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol with MolForge

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Related Compounds

JK184
CID 1069686
N-(4-methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine
CID 667521
4-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 2877432
N-(4-Methoxyphenyl)-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)thiazol-2-amine hydrobromide
CID 2877597
4-{[4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenol
CID 3128424
4-(2,4-dimethylimidazol-1-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 16086300
N-(4-(2-(1H-pyrrol-1-yl)ethoxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 44565887
(3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]oxolane-3,4-diol
CID 46876093
[(2S)-1-[2-(4-methoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]pyrrolidin-2-yl]methanol
CID 127044795
9-cyclopentyl-2-morpholin-4-yl-N-[4-(1,3-thiazol-2-yloxy)phenyl]purin-6-amine
CID 155512420
4-[[9-Cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]butan-1-ol
CID 155521618
2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine
CID 155529814

Frequently Asked Questions

What is the IUPAC name of 3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol (CID 155541726) is 3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol is OCCCNc1nc(Nc2ccc(Oc3nccs3)cc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol?
The InChIKey is JDZJXQYJXNIGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c30-12-3-10-23-21-27-19(18-20(28-21)29(14-25-18)16-4-1-2-5-16)26-15-6-8-17(9-7-15)31-22-24-11-13-32-22/h6-9,11,13-14,16,30H,1-5,10,12H2,(H2,23,26,27,28).
What are the key properties of 3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol?
3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol has a molecular weight of 451.56 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-cyclopentyl-6-[4-(1,3-thiazol-2-yloxy)anilino]purin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 155541726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).