[6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate

C20H22ClN5O2S — CID 175489363

IUPAC[6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate
SMILESCCCCC#Cc1nc(Cl)c2nc(-c3cncs3)n(OC(=O)C(C)(C)CC)c2n1
InChIInChI=1S/C20H22ClN5O2S/c1-5-7-8-9-10-14-23-16(21)15-18(24-14)26(28-19(27)20(3,4)6-2)17(25-15)13-11-22-12-29-13/h11-12H,5-8H2,1-4H3
InChIKeyUGMKQACOLQKUNU-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.54
Rot. Bonds6

About [6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate

[6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate (PubChem CID 175489363) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is [6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate
PubChem CID175489363
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name[6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate
SMILESCCCCC#Cc1nc(Cl)c2nc(-c3cncs3)n(OC(=O)C(C)(C)CC)c2n1
InChIInChI=1S/C20H22ClN5O2S/c1-5-7-8-9-10-14-23-16(21)15-18(24-14)26(28-19(27)20(3,4)6-2)17(25-15)13-11-22-12-29-13/h11-12H,5-8H2,1-4H3
InChIKeyUGMKQACOLQKUNU-UHFFFAOYSA-N
XLogP4.54
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
CID 169004432
(2R,3R,4R)-2-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol
CID 174158598
5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole
CID 169004532
[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-dec-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
CID 169004573
[(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate
CID 169004456
[(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate
CID 169004599
(2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol
CID 174158596
(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol
CID 56945513
[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate
CID 169004571
9-(2-ethoxyethyl)-2-hex-1-ynyl-8-thiophen-2-ylpurin-6-amine
CID 169004389
2-but-1-ynyl-6-chloro-9-methylpurine
CID 71745307
[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate
CID 169004568

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate?
The IUPAC name of [6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate (CID 175489363) is [6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate is CCCCC#Cc1nc(Cl)c2nc(-c3cncs3)n(OC(=O)C(C)(C)CC)c2n1.
What is the InChIKey of [6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate?
The InChIKey is UGMKQACOLQKUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-5-7-8-9-10-14-23-16(21)15-18(24-14)26(28-19(27)20(3,4)6-2)17(25-15)13-11-22-12-29-13/h11-12H,5-8H2,1-4H3.
What are the key properties of [6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate?
[6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate has a molecular weight of 431.95 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 175489363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).