1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea

C23H24F2N8O2 — CID 170000301

IUPAC1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea
SMILESCC(F)C(C)(C)c1cc(NC(=O)Nc2ccc(-c3nn(C4CC4)c4ncnc(N)c34)cc2F)on1
InChIInChI=1S/C23H24F2N8O2/c1-11(24)23(2,3)16-9-17(35-32-16)30-22(34)29-15-7-4-12(8-14(15)25)19-18-20(26)27-10-28-21(18)33(31-19)13-5-6-13/h4,7-11,13H,5-6H2,1-3H3,(H2,26,27,28)(H2,29,30,34)
InChIKeyMNBPSCFUBNHZMT-UHFFFAOYSA-N
MW482.50 g/mol
LogP4.82
Rot. Bonds6

About 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea

1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea (PubChem CID 170000301) has the molecular formula C23H24F2N8O2 and a molecular weight of 482.50 g/mol. Its IUPAC name is 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea
PubChem CID170000301
Molecular FormulaC23H24F2N8O2
Molecular Weight482.50 g/mol
Exact Mass482.20
IUPAC Name1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea
SMILESCC(F)C(C)(C)c1cc(NC(=O)Nc2ccc(-c3nn(C4CC4)c4ncnc(N)c34)cc2F)on1
InChIInChI=1S/C23H24F2N8O2/c1-11(24)23(2,3)16-9-17(35-32-16)30-22(34)29-15-7-4-12(8-14(15)25)19-18-20(26)27-10-28-21(18)33(31-19)13-5-6-13/h4,7-11,13H,5-6H2,1-3H3,(H2,26,27,28)(H2,29,30,34)
InChIKeyMNBPSCFUBNHZMT-UHFFFAOYSA-N
XLogP4.82
TPSA136.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
CID 162386276
1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1,2-dimethylcyclobutyl)-1,2-oxazol-5-yl]urea
CID 170002946
1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 168833196
N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N'-(3-ethyl-1,2-oxazol-5-yl)methanediamine
CID 166884926
1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
CID 20817126
N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine
CID 166828572
3-(4-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
[5-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]furan-2-yl]methanol
CID 20817263
1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride
CID 160669339
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide
CID 59981390
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide
CID 59981440
1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
CID 162365046

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea?
The IUPAC name of 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea (CID 170000301) is 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea.
What is the SMILES notation for 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea?
The canonical SMILES for 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea is CC(F)C(C)(C)c1cc(NC(=O)Nc2ccc(-c3nn(C4CC4)c4ncnc(N)c34)cc2F)on1.
What is the InChIKey of 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea?
The InChIKey is MNBPSCFUBNHZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N8O2/c1-11(24)23(2,3)16-9-17(35-32-16)30-22(34)29-15-7-4-12(8-14(15)25)19-18-20(26)27-10-28-21(18)33(31-19)13-5-6-13/h4,7-11,13H,5-6H2,1-3H3,(H2,26,27,28)(H2,29,30,34).
What are the key properties of 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea?
1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea has a molecular weight of 482.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 170000301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).