4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

C19H18FN5O3 — CID 154939938

IUPAC4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2F)cc1
InChIInChI=1S/C19H18FN5O3/c20-16-10-21-19(24-17(16)12-1-3-13(4-2-12)18(26)27)23-14-9-22-25(11-14)15-5-7-28-8-6-15/h1-4,9-11,15H,5-8H2,(H,26,27)(H,21,23,24)
InChIKeyZSMNRCGCHAVWTN-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.27
Rot. Bonds5

About 4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 154939938) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is 4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID154939938
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2F)cc1
InChIInChI=1S/C19H18FN5O3/c20-16-10-21-19(24-17(16)12-1-3-13(4-2-12)18(26)27)23-14-9-22-25(11-14)15-5-7-28-8-6-15/h1-4,9-11,15H,5-8H2,(H,26,27)(H,21,23,24)
InChIKeyZSMNRCGCHAVWTN-UHFFFAOYSA-N
XLogP3.27
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 154939938) is 4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2F)cc1.
What is the InChIKey of 4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is ZSMNRCGCHAVWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3/c20-16-10-21-19(24-17(16)12-1-3-13(4-2-12)18(26)27)23-14-9-22-25(11-14)15-5-7-28-8-6-15/h1-4,9-11,15H,5-8H2,(H,26,27)(H,21,23,24).
What are the key properties of 4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 383.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 154939938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).