5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

C19H19F3N8O3 — CID 135372958

IUPAC5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc2cc(-c3nn(C4CCNCC4)c4ncnc(N)c34)ccc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N8O.C2HF3O2/c18-15-13-14(9-1-2-12-11(7-9)23-17(19)26-12)24-25(16(13)22-8-21-15)10-3-5-20-6-4-10;3-2(4,5)1(6)7/h1-2,7-8,10,20H,3-6H2,(H2,19,23)(H2,18,21,22);(H,6,7)
InChIKeyDTBAGKXUILQQOU-UHFFFAOYSA-N
MW464.41 g/mol
LogP2.36
Rot. Bonds2

About 5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 135372958) has the molecular formula C19H19F3N8O3 and a molecular weight of 464.41 g/mol. Its IUPAC name is 5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID135372958
Molecular FormulaC19H19F3N8O3
Molecular Weight464.41 g/mol
Exact Mass464.15
IUPAC Name5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc2cc(-c3nn(C4CCNCC4)c4ncnc(N)c34)ccc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N8O.C2HF3O2/c18-15-13-14(9-1-2-12-11(7-9)23-17(19)26-12)24-25(16(13)22-8-21-15)10-3-5-20-6-4-10;3-2(4,5)1(6)7/h1-2,7-8,10,20H,3-6H2,(H2,19,23)(H2,18,21,22);(H,6,7)
InChIKeyDTBAGKXUILQQOU-UHFFFAOYSA-N
XLogP2.36
TPSA171.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (CID 135372958) is 5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is Nc1nc2cc(-c3nn(C4CCNCC4)c4ncnc(N)c34)ccc2o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DTBAGKXUILQQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O.C2HF3O2/c18-15-13-14(9-1-2-12-11(7-9)23-17(19)26-12)24-25(16(13)22-8-21-15)10-3-5-20-6-4-10;3-2(4,5)1(6)7/h1-2,7-8,10,20H,3-6H2,(H2,19,23)(H2,18,21,22);(H,6,7).
What are the key properties of 5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?
5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 464.41 g/mol, XLogP of 2.36, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135372958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).