N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine

C21H17F4N7O — CID 166828572

IUPACN-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine
SMILESNc1ncnc2c1c(-c1ccc(Nc3cc(C4(C(F)(F)F)CC4)no3)c(F)c1)nn2C1CC1
InChIInChI=1S/C21H17F4N7O/c22-12-7-10(17-16-18(26)27-9-28-19(16)32(30-17)11-2-3-11)1-4-13(12)29-15-8-14(31-33-15)20(5-6-20)21(23,24)25/h1,4,7-9,11,29H,2-3,5-6H2,(H2,26,27,28)
InChIKeyJKGVGXBXMYVKMR-UHFFFAOYSA-N
MW459.41 g/mol
LogP4.88
Rot. Bonds5

About N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine

N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine (PubChem CID 166828572) has the molecular formula C21H17F4N7O and a molecular weight of 459.41 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine
PubChem CID166828572
Molecular FormulaC21H17F4N7O
Molecular Weight459.41 g/mol
Exact Mass459.14
IUPAC NameN-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine
SMILESNc1ncnc2c1c(-c1ccc(Nc3cc(C4(C(F)(F)F)CC4)no3)c(F)c1)nn2C1CC1
InChIInChI=1S/C21H17F4N7O/c22-12-7-10(17-16-18(26)27-9-28-19(16)32(30-17)11-2-3-11)1-4-13(12)29-15-8-14(31-33-15)20(5-6-20)21(23,24)25/h1,4,7-9,11,29H,2-3,5-6H2,(H2,26,27,28)
InChIKeyJKGVGXBXMYVKMR-UHFFFAOYSA-N
XLogP4.88
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 54.88
H-Bond Donors ≤ 52
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
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-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
CID 162365046
3-(4-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
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-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]formamide
CID 174469839
1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluoro-2-pyridinyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
CID 162365006
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide
CID 59981390
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
3-(4-aminophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386266
[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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine?
The IUPAC name of 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) is N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine.
What is the SMILES notation for N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine?
The canonical SMILES for N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine is Nc1ncnc2c1c(-c1ccc(Nc3cc(C4(C(F)(F)F)CC4)no3)c(F)c1)nn2C1CC1.
What is the InChIKey of N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine?
The InChIKey is JKGVGXBXMYVKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O/c22-12-7-10(17-16-18(26)27-9-28-19(16)32(30-17)11-2-3-11)1-4-13(12)29-15-8-14(31-33-15)20(5-6-20)21(23,24)25/h1,4,7-9,11,29H,2-3,5-6H2,(H2,26,27,28).
What are the key properties of N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine?
N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine has a molecular weight of 459.41 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-amine is sourced from PubChem (CID 166828572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).