5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine

C17H13F3N6OS — CID 56941399

IUPAC5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1nc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)c2s1
InChIInChI=1S/C17H13F3N6OS/c1-8-7-11(26-25-8)21-13-12-14(24-16(27-2)28-12)23-15(22-13)17(19,20)9-3-5-10(18)6-4-9/h3-7H,1-2H3,(H2,21,22,23,25,26)
InChIKeyVPZYAIFJRVWETG-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.15
Rot. Bonds5

About 5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine

5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine (PubChem CID 56941399) has the molecular formula C17H13F3N6OS and a molecular weight of 406.39 g/mol. Its IUPAC name is 5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
PubChem CID56941399
Molecular FormulaC17H13F3N6OS
Molecular Weight406.39 g/mol
Exact Mass406.08
IUPAC Name5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1nc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)c2s1
InChIInChI=1S/C17H13F3N6OS/c1-8-7-11(26-25-8)21-13-12-14(24-16(27-2)28-12)23-15(22-13)17(19,20)9-3-5-10(18)6-4-9/h3-7H,1-2H3,(H2,21,22,23,25,26)
InChIKeyVPZYAIFJRVWETG-UHFFFAOYSA-N
XLogP4.15
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine (CID 56941399) is 5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine is COc1nc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)c2s1.
What is the InChIKey of 5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is VPZYAIFJRVWETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6OS/c1-8-7-11(26-25-8)21-13-12-14(24-16(27-2)28-12)23-15(22-13)17(19,20)9-3-5-10(18)6-4-9/h3-7H,1-2H3,(H2,21,22,23,25,26).
What are the key properties of 5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 406.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-(4-fluorophenyl)methyl]-2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 56941399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).