1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea

C20H19FN6O3 — CID 162651193

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]ncc34)c(F)c2)no1
InChIInChI=1S/C20H19FN6O3/c1-20(2,3)16-9-17(27-30-16)25-19(28)24-11-4-5-15(13(21)8-11)29-14-6-7-22-18-12(14)10-23-26-18/h4-10H,1-3H3,(H,22,23,26)(H2,24,25,27,28)
InChIKeyPWCAUUQVQHKESJ-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.82
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea (PubChem CID 162651193) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea
PubChem CID162651193
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]ncc34)c(F)c2)no1
InChIInChI=1S/C20H19FN6O3/c1-20(2,3)16-9-17(27-30-16)25-19(28)24-11-4-5-15(13(21)8-11)29-14-6-7-22-18-12(14)10-23-26-18/h4-10H,1-3H3,(H,22,23,26)(H2,24,25,27,28)
InChIKeyPWCAUUQVQHKESJ-UHFFFAOYSA-N
XLogP4.82
TPSA117.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea (CID 162651193) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]ncc34)c(F)c2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea?
The InChIKey is PWCAUUQVQHKESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-20(2,3)16-9-17(27-30-16)25-19(28)24-11-4-5-15(13(21)8-11)29-14-6-7-22-18-12(14)10-23-26-18/h4-10H,1-3H3,(H,22,23,26)(H2,24,25,27,28).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea has a molecular weight of 410.41 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea is sourced from PubChem (CID 162651193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).