1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea

C22H22FN7O2 — CID 168833216

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea
SMILESC=CCn1nc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2cncnc21
InChIInChI=1S/C22H22FN7O2/c1-5-8-30-20-14(11-24-12-25-20)19(28-30)13-6-7-16(15(23)9-13)26-21(31)27-18-10-17(32-29-18)22(2,3)4/h5-7,9-12H,1,8H2,2-4H3,(H2,26,27,29,31)
InChIKeyTWZUGLCTIQKZER-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.75
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea (PubChem CID 168833216) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea
PubChem CID168833216
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea
SMILESC=CCn1nc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2cncnc21
InChIInChI=1S/C22H22FN7O2/c1-5-8-30-20-14(11-24-12-25-20)19(28-30)13-6-7-16(15(23)9-13)26-21(31)27-18-10-17(32-29-18)22(2,3)4/h5-7,9-12H,1,8H2,2-4H3,(H2,26,27,29,31)
InChIKeyTWZUGLCTIQKZER-UHFFFAOYSA-N
XLogP4.75
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea (CID 168833216) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea is C=CCn1nc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2cncnc21.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea?
The InChIKey is TWZUGLCTIQKZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-5-8-30-20-14(11-24-12-25-20)19(28-30)13-6-7-16(15(23)9-13)26-21(31)27-18-10-17(32-29-18)22(2,3)4/h5-7,9-12H,1,8H2,2-4H3,(H2,26,27,29,31).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea has a molecular weight of 435.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-(1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]urea is sourced from PubChem (CID 168833216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).