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

C24H25FN8O2 — CID 170002946

IUPAC1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1,2-dimethylcyclobutyl)-1,2-oxazol-5-yl]urea
SMILESCC1CCC1(C)c1cc(NC(=O)Nc2ccc(-c3nn(C4CC4)c4ncnc(N)c34)cc2F)on1
InChIInChI=1S/C24H25FN8O2/c1-12-7-8-24(12,2)17-10-18(35-32-17)30-23(34)29-16-6-3-13(9-15(16)25)20-19-21(26)27-11-28-22(19)33(31-20)14-4-5-14/h3,6,9-12,14H,4-5,7-8H2,1-2H3,(H2,26,27,28)(H2,29,30,34)
InChIKeyUBJMKEBZYDYTAR-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.87
Rot. Bonds5

About 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

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 (PubChem CID 170002946) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1,2-dimethylcyclobutyl)-1,2-oxazol-5-yl]urea
PubChem CID170002946
Molecular FormulaC24H25FN8O2
Molecular Weight476.52 g/mol
Exact Mass476.21
IUPAC Name1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1,2-dimethylcyclobutyl)-1,2-oxazol-5-yl]urea
SMILESCC1CCC1(C)c1cc(NC(=O)Nc2ccc(-c3nn(C4CC4)c4ncnc(N)c34)cc2F)on1
InChIInChI=1S/C24H25FN8O2/c1-12-7-8-24(12,2)17-10-18(35-32-17)30-23(34)29-16-6-3-13(9-15(16)25)20-19-21(26)27-11-28-22(19)33(31-20)14-4-5-14/h3,6,9-12,14H,4-5,7-8H2,1-2H3,(H2,26,27,28)(H2,29,30,34)
InChIKeyUBJMKEBZYDYTAR-UHFFFAOYSA-N
XLogP4.87
TPSA136.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea
CID 170000301
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
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
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
3-(4-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
CID 163679960
1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride
CID 160669339
1-[4-[4-amino-7-(3-butoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
CID 163564508
1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
CID 171090822

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-(1,2-dimethylcyclobutyl)-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-(1,2-dimethylcyclobutyl)-1,2-oxazol-5-yl]urea (CID 170002946) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC1(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-(1,2-dimethylcyclobutyl)-1,2-oxazol-5-yl]urea?
The InChIKey is UBJMKEBZYDYTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O2/c1-12-7-8-24(12,2)17-10-18(35-32-17)30-23(34)29-16-6-3-13(9-15(16)25)20-19-21(26)27-11-28-22(19)33(31-20)14-4-5-14/h3,6,9-12,14H,4-5,7-8H2,1-2H3,(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-(1,2-dimethylcyclobutyl)-1,2-oxazol-5-yl]urea?
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 has a molecular weight of 476.52 g/mol, XLogP of 4.87, 5 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-(1,2-dimethylcyclobutyl)-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 170002946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).