4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine

C21H21FN6O2S — CID 150871461

IUPAC4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine
SMILESCSc1cc(-c2ncc(-c3cnn(C4CCCCO4)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C21H21FN6O2S/c1-31-16-6-12(14(22)7-15(16)23)19-18-20(30-27-21(18)24)13(9-25-19)11-8-26-28(10-11)17-4-2-3-5-29-17/h6-10,17H,2-5,23H2,1H3,(H2,24,27)
InChIKeyKUCWIZXXRMHVKR-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.48
Rot. Bonds4

About 4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine

4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine (PubChem CID 150871461) has the molecular formula C21H21FN6O2S and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine.

Molecular Properties

Compound Name4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine
PubChem CID150871461
Molecular FormulaC21H21FN6O2S
Molecular Weight440.50 g/mol
Exact Mass440.14
IUPAC Name4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine
SMILESCSc1cc(-c2ncc(-c3cnn(C4CCCCO4)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C21H21FN6O2S/c1-31-16-6-12(14(22)7-15(16)23)19-18-20(30-27-21(18)24)13(9-25-19)11-8-26-28(10-11)17-4-2-3-5-29-17/h6-10,17H,2-5,23H2,1H3,(H2,24,27)
InChIKeyKUCWIZXXRMHVKR-UHFFFAOYSA-N
XLogP4.48
TPSA118.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[3-Amino-4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 146820787
Methyl 2-amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
CID 148822666
[4-[3-Amino-4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 149179779
4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 150380237
4-(4-amino-2-fluoro-5-methylsulfinylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 150581001
4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 151245411
1-[2-Amino-5-[3-amino-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone
CID 152108277
4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 152141805
4-(4-Amino-2-fluoro-5-methoxyphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 153562064
[4-[4-(5-Acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 2-morpholin-4-ylethyl carbonate
CID 156761892
4-(4-amino-5-ethylsulfanyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 162313128
4-(4-amino-5-butyl-2-fluorophenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 162511974

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine?
The IUPAC name of 4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine (CID 150871461) is 4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine.
What is the SMILES notation for 4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine?
The canonical SMILES for 4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine is CSc1cc(-c2ncc(-c3cnn(C4CCCCO4)c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of 4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine?
The InChIKey is KUCWIZXXRMHVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2S/c1-31-16-6-12(14(22)7-15(16)23)19-18-20(30-27-21(18)24)13(9-25-19)11-8-26-28(10-11)17-4-2-3-5-29-17/h6-10,17H,2-5,23H2,1H3,(H2,24,27).
What are the key properties of 4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine?
4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine has a molecular weight of 440.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-[1-(oxan-2-yl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-3-amine is sourced from PubChem (CID 150871461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).