[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

C17H16FN6O7PS — CID 146820787

IUPAC[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
SMILESCS(=O)(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C17H16FN6O7PS/c1-33(28,29)13-2-9(11(18)3-12(13)19)15-14-16(31-23-17(14)20)10(5-21-15)8-4-22-24(6-8)7-30-32(25,26)27/h2-6H,7,19H2,1H3,(H2,20,23)(H2,25,26,27)
InChIKeySBZOLQAHVRVDCI-UHFFFAOYSA-N
MW498.39 g/mol
LogP1.53
Rot. Bonds6

About [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

[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 (PubChem CID 146820787) has the molecular formula C17H16FN6O7PS and a molecular weight of 498.39 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID146820787
Molecular FormulaC17H16FN6O7PS
Molecular Weight498.39 g/mol
Exact Mass498.05
IUPAC Name[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
SMILESCS(=O)(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C17H16FN6O7PS/c1-33(28,29)13-2-9(11(18)3-12(13)19)15-14-16(31-23-17(14)20)10(5-21-15)8-4-22-24(6-8)7-30-32(25,26)27/h2-6H,7,19H2,1H3,(H2,20,23)(H2,25,26,27)
InChIKeySBZOLQAHVRVDCI-UHFFFAOYSA-N
XLogP1.53
TPSA209.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.39
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-Amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 147346367
[4-[4-(5-Acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 148126067
[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-[3-Amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 149184960
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
Methyl 2-amino-5-[3-amino-7-[1-(phosphonooxymethyl)pyrazol-4-yl]-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorobenzoate
CID 150817311
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
4-(4-amino-2-fluoro-5-methylsulfonylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 151245411
4-(4-amino-2-fluoro-5-methylsulfanylphenyl)-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 152141805
1-[4-[4-(5-Acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 156761897
[[4-[4-(5-Acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 156761902

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CS(=O)(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)O)c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of [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?
The InChIKey is SBZOLQAHVRVDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN6O7PS/c1-33(28,29)13-2-9(11(18)3-12(13)19)15-14-16(31-23-17(14)20)10(5-21-15)8-4-22-24(6-8)7-30-32(25,26)27/h2-6H,7,19H2,1H3,(H2,20,23)(H2,25,26,27).
What are the key properties of [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?
[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 has a molecular weight of 498.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 146820787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).