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

C20H21F3N8O3 — CID 135372970

IUPAC5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N8O.C2HF3O2/c19-16-14-15(11-1-2-13-12(7-11)24-18(20)27-13)25-26(17(14)23-9-22-16)8-10-3-5-21-6-4-10;3-2(4,5)1(6)7/h1-2,7,9-10,21H,3-6,8H2,(H2,20,24)(H2,19,22,23);(H,6,7)
InChIKeyHEDSPGQQMZBAFO-UHFFFAOYSA-N
MW478.44 g/mol
LogP2.43
Rot. Bonds3

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

5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 135372970) has the molecular formula C20H21F3N8O3 and a molecular weight of 478.44 g/mol. Its IUPAC name is 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[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-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID135372970
Molecular FormulaC20H21F3N8O3
Molecular Weight478.44 g/mol
Exact Mass478.17
IUPAC Name5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N8O.C2HF3O2/c19-16-14-15(11-1-2-13-12(7-11)24-18(20)27-13)25-26(17(14)23-9-22-16)8-10-3-5-21-6-4-10;3-2(4,5)1(6)7/h1-2,7,9-10,21H,3-6,8H2,(H2,20,24)(H2,19,22,23);(H,6,7)
InChIKeyHEDSPGQQMZBAFO-UHFFFAOYSA-N
XLogP2.43
TPSA171.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 52.43
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-ylmethyl)pyrazolo[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-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (CID 135372970) is 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[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-ylmethyl)pyrazolo[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-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is Nc1nc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HEDSPGQQMZBAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O.C2HF3O2/c19-16-14-15(11-1-2-13-12(7-11)24-18(20)27-13)25-26(17(14)23-9-22-16)8-10-3-5-21-6-4-10;3-2(4,5)1(6)7/h1-2,7,9-10,21H,3-6,8H2,(H2,20,24)(H2,19,22,23);(H,6,7).
What are the key properties of 5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?
5-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 478.44 g/mol, XLogP of 2.43, 3 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-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135372970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).