ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde

C25H24F2N4O — CID 171098984

IUPACethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde
SMILESC=C.CC.O=Cc1ncc2c(-c3ccc(F)cc3)nn(C3CCc4ccc(F)cc43)c2n1
InChIInChI=1S/C21H14F2N4O.C2H6.C2H4/c22-14-5-2-13(3-6-14)20-17-10-24-19(11-28)25-21(17)27(26-20)18-8-4-12-1-7-15(23)9-16(12)18;2*1-2/h1-3,5-7,9-11,18H,4,8H2;1-2H3;1-2H2
InChIKeyQUKONPBXCVIJCZ-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.95
Rot. Bonds3

About ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde

ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde (PubChem CID 171098984) has the molecular formula C25H24F2N4O and a molecular weight of 434.49 g/mol. Its IUPAC name is ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Nameethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde
PubChem CID171098984
Molecular FormulaC25H24F2N4O
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Nameethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde
SMILESC=C.CC.O=Cc1ncc2c(-c3ccc(F)cc3)nn(C3CCc4ccc(F)cc43)c2n1
InChIInChI=1S/C21H14F2N4O.C2H6.C2H4/c22-14-5-2-13(3-6-14)20-17-10-24-19(11-28)25-21(17)27(26-20)18-8-4-12-1-7-15(23)9-16(12)18;2*1-2/h1-3,5-7,9-11,18H,4,8H2;1-2H3;1-2H2
InChIKeyQUKONPBXCVIJCZ-UHFFFAOYSA-N
XLogP5.95
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde?
The IUPAC name of ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde (CID 171098984) is ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde is C=C.CC.O=Cc1ncc2c(-c3ccc(F)cc3)nn(C3CCc4ccc(F)cc43)c2n1.
What is the InChIKey of ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde?
The InChIKey is QUKONPBXCVIJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O.C2H6.C2H4/c22-14-5-2-13(3-6-14)20-17-10-24-19(11-28)25-21(17)27(26-20)18-8-4-12-1-7-15(23)9-16(12)18;2*1-2/h1-3,5-7,9-11,18H,4,8H2;1-2H3;1-2H2.
What are the key properties of ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde?
ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde has a molecular weight of 434.49 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 171098984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).