3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

C20H17F3N8O — CID 134448458

IUPAC3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1nn(C)cc1Nc1nc(N)c2c(-c3ccc4occc4c3)nn(CC(F)(F)F)c2n1
InChIInChI=1S/C20H17F3N8O/c1-10-13(8-30(2)28-10)25-19-26-17(24)15-16(12-3-4-14-11(7-12)5-6-32-14)29-31(18(15)27-19)9-20(21,22)23/h3-8H,9H2,1-2H3,(H3,24,25,26,27)
InChIKeyQHMOKKDVPORQHE-UHFFFAOYSA-N
MW442.41 g/mol
LogP4.17
Rot. Bonds4

About 3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 134448458) has the molecular formula C20H17F3N8O and a molecular weight of 442.41 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID134448458
Molecular FormulaC20H17F3N8O
Molecular Weight442.41 g/mol
Exact Mass442.15
IUPAC Name3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1nn(C)cc1Nc1nc(N)c2c(-c3ccc4occc4c3)nn(CC(F)(F)F)c2n1
InChIInChI=1S/C20H17F3N8O/c1-10-13(8-30(2)28-10)25-19-26-17(24)15-16(12-3-4-14-11(7-12)5-6-32-14)29-31(18(15)27-19)9-20(21,22)23/h3-8H,9H2,1-2H3,(H3,24,25,26,27)
InChIKeyQHMOKKDVPORQHE-UHFFFAOYSA-N
XLogP4.17
TPSA112.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 134448458) is 3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is Cc1nn(C)cc1Nc1nc(N)c2c(-c3ccc4occc4c3)nn(CC(F)(F)F)c2n1.
What is the InChIKey of 3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is QHMOKKDVPORQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O/c1-10-13(8-30(2)28-10)25-19-26-17(24)15-16(12-3-4-14-11(7-12)5-6-32-14)29-31(18(15)27-19)9-20(21,22)23/h3-8H,9H2,1-2H3,(H3,24,25,26,27).
What are the key properties of 3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 442.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-6-N-(1,3-dimethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 134448458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).