(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

C19H22F2N4O2S2 — CID 69446478

IUPAC(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
SMILESCOc1nc2nc(SCc3cccc(F)c3F)nc(N[C@@H](CO)CC(C)C)c2s1
InChIInChI=1S/C19H22F2N4O2S2/c1-10(2)7-12(8-26)22-16-15-17(25-19(27-3)29-15)24-18(23-16)28-9-11-5-4-6-13(20)14(11)21/h4-6,10,12,26H,7-9H2,1-3H3,(H,22,23,24)/t12-/m1/s1
InChIKeyNMCKBIJDGIOAOU-GFCCVEGCSA-N
MW440.54 g/mol
LogP4.48
Rot. Bonds9

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

(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol (PubChem CID 69446478) has the molecular formula C19H22F2N4O2S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
PubChem CID69446478
Molecular FormulaC19H22F2N4O2S2
Molecular Weight440.54 g/mol
Exact Mass440.12
IUPAC Name(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
SMILESCOc1nc2nc(SCc3cccc(F)c3F)nc(N[C@@H](CO)CC(C)C)c2s1
InChIInChI=1S/C19H22F2N4O2S2/c1-10(2)7-12(8-26)22-16-15-17(25-19(27-3)29-15)24-18(23-16)28-9-11-5-4-6-13(20)14(11)21/h4-6,10,12,26H,7-9H2,1-3H3,(H,22,23,24)/t12-/m1/s1
InChIKeyNMCKBIJDGIOAOU-GFCCVEGCSA-N
XLogP4.48
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The IUPAC name of (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol (CID 69446478) is (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The canonical SMILES for (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol is COc1nc2nc(SCc3cccc(F)c3F)nc(N[C@@H](CO)CC(C)C)c2s1.
What is the InChIKey of (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The InChIKey is NMCKBIJDGIOAOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22F2N4O2S2/c1-10(2)7-12(8-26)22-16-15-17(25-19(27-3)29-15)24-18(23-16)28-9-11-5-4-6-13(20)14(11)21/h4-6,10,12,26H,7-9H2,1-3H3,(H,22,23,24)/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
(2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol has a molecular weight of 440.54 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]-2-methoxy-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 69446478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).