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

C19H19F3N8O3 — CID 135372628

IUPAC5-[4-amino-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc2cc(-c3nn(CC4CCNC4)c4ncnc(N)c34)ccc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N8O.C2HF3O2/c18-15-13-14(10-1-2-12-11(5-10)23-17(19)26-12)24-25(16(13)22-8-21-15)7-9-3-4-20-6-9;3-2(4,5)1(6)7/h1-2,5,8-9,20H,3-4,6-7H2,(H2,19,23)(H2,18,21,22);(H,6,7)
InChIKeyVGGGHYHGBJRLJK-UHFFFAOYSA-N
MW464.41 g/mol
LogP2.04
Rot. Bonds3

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

5-[4-amino-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 135372628) has the molecular formula C19H19F3N8O3 and a molecular weight of 464.41 g/mol. Its IUPAC name is 5-[4-amino-1-(pyrrolidin-3-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-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID135372628
Molecular FormulaC19H19F3N8O3
Molecular Weight464.41 g/mol
Exact Mass464.15
IUPAC Name5-[4-amino-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc2cc(-c3nn(CC4CCNC4)c4ncnc(N)c34)ccc2o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N8O.C2HF3O2/c18-15-13-14(10-1-2-12-11(5-10)23-17(19)26-12)24-25(16(13)22-8-21-15)7-9-3-4-20-6-9;3-2(4,5)1(6)7/h1-2,5,8-9,20H,3-4,6-7H2,(H2,19,23)(H2,18,21,22);(H,6,7)
InChIKeyVGGGHYHGBJRLJK-UHFFFAOYSA-N
XLogP2.04
TPSA171.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Sapanisertib
CID 45375953
eCF309
CID 122163152
5-(6-Azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 139207773
3-(2-Azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 139207774
5-(1-Propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 127046077
3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608572
3-(2-Amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608576
N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide
CID 142608577
3-(2-Amino-1,3-benzoxazol-5-yl)-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608581
3-(2-Amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608583
3-(2-Amino-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608584
3-(2-amino-1,3-benzoxazol-5-yl)-1-[(2S)-4-methylpentan-2-yl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 142608587

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-(pyrrolidin-3-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-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (CID 135372628) is 5-[4-amino-1-(pyrrolidin-3-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-(pyrrolidin-3-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-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is Nc1nc2cc(-c3nn(CC4CCNC4)c4ncnc(N)c34)ccc2o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-amino-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VGGGHYHGBJRLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O.C2HF3O2/c18-15-13-14(10-1-2-12-11(5-10)23-17(19)26-12)24-25(16(13)22-8-21-15)7-9-3-4-20-6-9;3-2(4,5)1(6)7/h1-2,5,8-9,20H,3-4,6-7H2,(H2,19,23)(H2,18,21,22);(H,6,7).
What are the key properties of 5-[4-amino-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?
5-[4-amino-1-(pyrrolidin-3-ylmethyl)pyrazolo[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 2.04, 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-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135372628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).