6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C16H19FN6 — CID 143765780

IUPAC6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCN(C)c1nc(NC2=CC=C(F)CC=C2)c2cnn(C)c2n1
InChIInChI=1S/C16H19FN6/c1-4-22(2)16-20-14(13-10-18-23(3)15(13)21-16)19-12-7-5-6-11(17)8-9-12/h5,7-10H,4,6H2,1-3H3,(H,19,20,21)
InChIKeyPYPWMUUZIPOUOV-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.93
Rot. Bonds4

About 6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 143765780) has the molecular formula C16H19FN6 and a molecular weight of 314.37 g/mol. Its IUPAC name is 6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID143765780
Molecular FormulaC16H19FN6
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCN(C)c1nc(NC2=CC=C(F)CC=C2)c2cnn(C)c2n1
InChIInChI=1S/C16H19FN6/c1-4-22(2)16-20-14(13-10-18-23(3)15(13)21-16)19-12-7-5-6-11(17)8-9-12/h5,7-10H,4,6H2,1-3H3,(H,19,20,21)
InChIKeyPYPWMUUZIPOUOV-UHFFFAOYSA-N
XLogP2.93
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 143765780) is 6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CCN(C)c1nc(NC2=CC=C(F)CC=C2)c2cnn(C)c2n1.
What is the InChIKey of 6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is PYPWMUUZIPOUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6/c1-4-22(2)16-20-14(13-10-18-23(3)15(13)21-16)19-12-7-5-6-11(17)8-9-12/h5,7-10H,4,6H2,1-3H3,(H,19,20,21).
What are the key properties of 6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 314.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 143765780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).