2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol

C14H13F2N5OS2 — CID 22648980

IUPAC2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol
SMILESNc1nc2nc(SCc3cccc(F)c3F)nc(NCCO)c2s1
InChIInChI=1S/C14H13F2N5OS2/c15-8-3-1-2-7(9(8)16)6-23-14-20-11(18-4-5-22)10-12(21-14)19-13(17)24-10/h1-3,22H,4-6H2,(H3,17,18,19,20,21)
InChIKeyYPNMIKDWSZQXPQ-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.64
Rot. Bonds6

About 2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol

2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol (PubChem CID 22648980) has the molecular formula C14H13F2N5OS2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol
PubChem CID22648980
Molecular FormulaC14H13F2N5OS2
Molecular Weight369.42 g/mol
Exact Mass369.05
IUPAC Name2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol
SMILESNc1nc2nc(SCc3cccc(F)c3F)nc(NCCO)c2s1
InChIInChI=1S/C14H13F2N5OS2/c15-8-3-1-2-7(9(8)16)6-23-14-20-11(18-4-5-22)10-12(21-14)19-13(17)24-10/h1-3,22H,4-6H2,(H3,17,18,19,20,21)
InChIKeyYPNMIKDWSZQXPQ-UHFFFAOYSA-N
XLogP2.64
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol?
The IUPAC name of 2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol (CID 22648980) is 2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol?
The canonical SMILES for 2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol is Nc1nc2nc(SCc3cccc(F)c3F)nc(NCCO)c2s1.
What is the InChIKey of 2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol?
The InChIKey is YPNMIKDWSZQXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N5OS2/c15-8-3-1-2-7(9(8)16)6-23-14-20-11(18-4-5-22)10-12(21-14)19-13(17)24-10/h1-3,22H,4-6H2,(H3,17,18,19,20,21).
What are the key properties of 2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol?
2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol has a molecular weight of 369.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]ethanol is sourced from PubChem (CID 22648980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).