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

C19H20ClN5OS — CID 169004532

IUPAC5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole
SMILESCCCCC#Cc1nc2c(Cl)nc(-c3cncs3)nc2n1C1CCCCO1
InChIInChI=1S/C19H20ClN5OS/c1-2-3-4-5-8-14-22-16-17(20)23-18(13-11-21-12-27-13)24-19(16)25(14)15-9-6-7-10-26-15/h11-12,15H,2-4,6-7,9-10H2,1H3
InChIKeyITOGBTNPCQZFMI-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.84
Rot. Bonds4

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

5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole (PubChem CID 169004532) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is 5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole
PubChem CID169004532
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC Name5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole
SMILESCCCCC#Cc1nc2c(Cl)nc(-c3cncs3)nc2n1C1CCCCO1
InChIInChI=1S/C19H20ClN5OS/c1-2-3-4-5-8-14-22-16-17(20)23-18(13-11-21-12-27-13)24-19(16)25(14)15-9-6-7-10-26-15/h11-12,15H,2-4,6-7,9-10H2,1H3
InChIKeyITOGBTNPCQZFMI-UHFFFAOYSA-N
XLogP4.84
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine
CID 169004666
6-chloro-2-iodo-9-(oxan-2-yl)-8-thiophen-2-ylpurine
CID 169004647
2,6-dichloro-8-(1-ethoxyethenyl)-9-(oxan-2-yl)purine
CID 86615924
(2R,3R,4R)-2-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol
CID 174158598
6-chloro-9-(oxan-2-yl)-2-(2-phenylethynyl)-8-thiophen-2-ylpurine
CID 169004312
3-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
CID 118988228
6-chloro-8-methyl-9-[(2R)-oxan-2-yl]purine
CID 129389721
6-chloro-2-iodo-8-(1-methylimidazol-2-yl)-9-(oxan-2-yl)purine
CID 169004531
8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine
CID 23158548
1-(oxan-2-yl)-5-pent-1-ynylindazole
CID 66793301
[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
CID 169004432
6-chloro-2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-8-amine
CID 175262107

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole?
The IUPAC name of 5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole (CID 169004532) is 5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole.
What is the SMILES notation for 5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole?
The canonical SMILES for 5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole is CCCCC#Cc1nc2c(Cl)nc(-c3cncs3)nc2n1C1CCCCO1.
What is the InChIKey of 5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole?
The InChIKey is ITOGBTNPCQZFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c1-2-3-4-5-8-14-22-16-17(20)23-18(13-11-21-12-27-13)24-19(16)25(14)15-9-6-7-10-26-15/h11-12,15H,2-4,6-7,9-10H2,1H3.
What are the key properties of 5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole?
5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole has a molecular weight of 401.92 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-8-hex-1-ynyl-9-(oxan-2-yl)purin-2-yl]-1,3-thiazole is sourced from PubChem (CID 169004532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).