(2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

C18H23FN6OS2 — CID 88546762

IUPAC(2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)C[C@H](CO)Nc1nc(SCCc2ccncc2F)nc2nc(N)sc12
InChIInChI=1S/C18H23FN6OS2/c1-10(2)7-12(9-26)22-15-14-16(23-17(20)28-14)25-18(24-15)27-6-4-11-3-5-21-8-13(11)19/h3,5,8,10,12,26H,4,6-7,9H2,1-2H3,(H3,20,22,23,24,25)/t12-/m1/s1
InChIKeyJSTQOTVETGUGFH-GFCCVEGCSA-N
MW422.56 g/mol
LogP3.36
Rot. Bonds9

About (2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

(2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol (PubChem CID 88546762) has the molecular formula C18H23FN6OS2 and a molecular weight of 422.56 g/mol. Its IUPAC name is (2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
PubChem CID88546762
Molecular FormulaC18H23FN6OS2
Molecular Weight422.56 g/mol
Exact Mass422.14
IUPAC Name(2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)C[C@H](CO)Nc1nc(SCCc2ccncc2F)nc2nc(N)sc12
InChIInChI=1S/C18H23FN6OS2/c1-10(2)7-12(9-26)22-15-14-16(23-17(20)28-14)25-18(24-15)27-6-4-11-3-5-21-8-13(11)19/h3,5,8,10,12,26H,4,6-7,9H2,1-2H3,(H3,20,22,23,24,25)/t12-/m1/s1
InChIKeyJSTQOTVETGUGFH-GFCCVEGCSA-N
XLogP3.36
TPSA109.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol with MolForge

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Related Compounds

Rugocrixan
CID 11965767
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CID 9885291
2-[[2-amino-5-[[(2-fluorophenyl)methyl]thio]thiazolo[4,5-d]pyrimidin-7-yl]amino]-(2R)-1-propanol
CID 23519822
(R)-2-(2-amino-5-phenylmethylthio-thiazolo[4,5-d]pyrimidin-7-ylamino)-4-methyl-pentan-1-ol
CID 58230405
(2R)-2-{[2-Amino-5-(benzylthio)[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino}pentan-1-ol
CID 59799570
(R)-2-[2-Amino-5-(2-fluorophenylmethylthio)-thiazolo[4,5-d]pyrimidin-7-ylamino]-4-methyl-pentan-1-ol
CID 71625272
(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-(methylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol
CID 44431195
(2R)-2-[[2-amino-5-(pyridin-4-ylmethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
CID 71625502
(2R)-2-[[2-amino-5-[(1R)-1-phenylethyl]sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
CID 11964663
(2R)-2-[[2-amino-5-[(1S)-1-(2-fluorophenyl)ethyl]sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
CID 11964664
2-[[2-[(5-Pyrimidin-5-yl-1,3-thiazol-2-yl)amino]-4-pyridinyl]amino]ethanol
CID 15978891
(R)-2-(5-(2,3-difluorobenzylthio)-2-aminothiazolo[4,5-d]pyrimidin-7-ylamino)butan-1-ol
CID 44407774

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The IUPAC name of (2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol (CID 88546762) is (2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for (2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The canonical SMILES for (2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol is CC(C)C[C@H](CO)Nc1nc(SCCc2ccncc2F)nc2nc(N)sc12.
What is the InChIKey of (2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The InChIKey is JSTQOTVETGUGFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23FN6OS2/c1-10(2)7-12(9-26)22-15-14-16(23-17(20)28-14)25-18(24-15)27-6-4-11-3-5-21-8-13(11)19/h3,5,8,10,12,26H,4,6-7,9H2,1-2H3,(H3,20,22,23,24,25)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
(2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol has a molecular weight of 422.56 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-amino-5-[2-(3-fluoro-4-pyridinyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 88546762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).