2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine

C23H28N8OS — CID 155529814

IUPAC2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine
SMILESNCCCCNc1nc(Nc2ccc(Oc3nccs3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C23H28N8OS/c24-11-3-4-12-25-22-29-20(19-21(30-22)31(15-27-19)17-5-1-2-6-17)28-16-7-9-18(10-8-16)32-23-26-13-14-33-23/h7-10,13-15,17H,1-6,11-12,24H2,(H2,25,28,29,30)
InChIKeyUQUXPBRFRNMBHY-UHFFFAOYSA-N
MW464.60 g/mol
LogP5.08
Rot. Bonds10

About 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine

2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine (PubChem CID 155529814) has the molecular formula C23H28N8OS and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine
PubChem CID155529814
Molecular FormulaC23H28N8OS
Molecular Weight464.60 g/mol
Exact Mass464.21
IUPAC Name2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine
SMILESNCCCCNc1nc(Nc2ccc(Oc3nccs3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C23H28N8OS/c24-11-3-4-12-25-22-29-20(19-21(30-22)31(15-27-19)17-5-1-2-6-17)28-16-7-9-18(10-8-16)32-23-26-13-14-33-23/h7-10,13-15,17H,1-6,11-12,24H2,(H2,25,28,29,30)
InChIKeyUQUXPBRFRNMBHY-UHFFFAOYSA-N
XLogP5.08
TPSA115.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

JK184
CID 1069686
N-[3-(1H-imidazol-1-yl)propyl]-6-methoxy-1,3-benzothiazol-2-amine
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CID 667521
4-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 2877432
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CID 2877597
CID 2877735
CID 2877735
8-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 117653568
4-{[4-(2-Methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenol
CID 3128424
N-(4-methoxyphenyl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetamide
CID 3214193
4-(2,4-dimethylimidazol-1-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 16086300
N-(4-methoxyphenyl)-4-(2-methylbenzimidazol-1-yl)-1,3-thiazol-2-amine
CID 16086305
N-(4-(2-(1H-pyrrol-1-yl)ethoxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine (CID 155529814) is 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine is NCCCCNc1nc(Nc2ccc(Oc3nccs3)cc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine?
The InChIKey is UQUXPBRFRNMBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8OS/c24-11-3-4-12-25-22-29-20(19-21(30-22)31(15-27-19)17-5-1-2-6-17)28-16-7-9-18(10-8-16)32-23-26-13-14-33-23/h7-10,13-15,17H,1-6,11-12,24H2,(H2,25,28,29,30).
What are the key properties of 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine?
2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine has a molecular weight of 464.60 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(1,3-thiazol-2-yloxy)phenyl]purine-2,6-diamine is sourced from PubChem (CID 155529814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).