4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine

C20H19F3N8O — CID 91195334

IUPAC4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine
SMILESNc1onc(C(F)(F)F)c1-c1ccc(-c2nn(C3CCNCC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C20H19F3N8O/c21-20(22,23)16-13(18(25)32-30-16)10-1-3-11(4-2-10)15-14-17(24)27-9-28-19(14)31(29-15)12-5-7-26-8-6-12/h1-4,9,12,26H,5-8,25H2,(H2,24,27,28)
InChIKeyZTXBLABKHIXBLX-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.26
Rot. Bonds3

About 4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine

4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine (PubChem CID 91195334) has the molecular formula C20H19F3N8O and a molecular weight of 444.42 g/mol. Its IUPAC name is 4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine
PubChem CID91195334
Molecular FormulaC20H19F3N8O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC Name4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine
SMILESNc1onc(C(F)(F)F)c1-c1ccc(-c2nn(C3CCNCC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C20H19F3N8O/c21-20(22,23)16-13(18(25)32-30-16)10-1-3-11(4-2-10)15-14-17(24)27-9-28-19(14)31(29-15)12-5-7-26-8-6-12/h1-4,9,12,26H,5-8,25H2,(H2,24,27,28)
InChIKeyZTXBLABKHIXBLX-UHFFFAOYSA-N
XLogP3.26
TPSA133.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46830196
3-(5-Cyclohexyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126591909
3-[5-(4-Fluorophenyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592018
3-(5-Benzyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592021
3-(5-Phenyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 126592031
4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46883934
4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-propylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46883998
4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46883999
1-benzyl-4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46884000
4-chloro-1-cyclopentyl-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46884030
N'-[3-(3-phenyl-1,2-oxazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
CID 72546472
US10172858, Table 1.11
CID 46195250

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine?
The IUPAC name of 4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine (CID 91195334) is 4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine.
What is the SMILES notation for 4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine?
The canonical SMILES for 4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine is Nc1onc(C(F)(F)F)c1-c1ccc(-c2nn(C3CCNCC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine?
The InChIKey is ZTXBLABKHIXBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O/c21-20(22,23)16-13(18(25)32-30-16)10-1-3-11(4-2-10)15-14-17(24)27-9-28-19(14)31(29-15)12-5-7-26-8-6-12/h1-4,9,12,26H,5-8,25H2,(H2,24,27,28).
What are the key properties of 4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine?
4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine has a molecular weight of 444.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 91195334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).