5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine

C26H32FN9O2 — CID 153363995

IUPAC5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine
SMILESCC(C)(C)c1nc(C=O)no1.CNC1CCCCc2cc(-c3ncnc(Nc4ccn(C)n4)n3)c(F)cc21
InChIInChI=1S/C19H22FN7.C7H10N2O2/c1-21-16-6-4-3-5-12-9-14(15(20)10-13(12)16)18-22-11-23-19(25-18)24-17-7-8-27(2)26-17;1-7(2,3)6-8-5(4-10)9-11-6/h7-11,16,21H,3-6H2,1-2H3,(H,22,23,24,25,26);4H,1-3H3
InChIKeyOKEKCUZZFGDGHB-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.32
Rot. Bonds5

About 5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine

5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine (PubChem CID 153363995) has the molecular formula C26H32FN9O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is 5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine
PubChem CID153363995
Molecular FormulaC26H32FN9O2
Molecular Weight521.60 g/mol
Exact Mass521.27
IUPAC Name5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine
SMILESCC(C)(C)c1nc(C=O)no1.CNC1CCCCc2cc(-c3ncnc(Nc4ccn(C)n4)n3)c(F)cc21
InChIInChI=1S/C19H22FN7.C7H10N2O2/c1-21-16-6-4-3-5-12-9-14(15(20)10-13(12)16)18-22-11-23-19(25-18)24-17-7-8-27(2)26-17;1-7(2,3)6-8-5(4-10)9-11-6/h7-11,16,21H,3-6H2,1-2H3,(H,22,23,24,25,26);4H,1-3H3
InChIKeyOKEKCUZZFGDGHB-UHFFFAOYSA-N
XLogP4.32
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine 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 5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine (CID 153363995) is 5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine is CC(C)(C)c1nc(C=O)no1.CNC1CCCCc2cc(-c3ncnc(Nc4ccn(C)n4)n3)c(F)cc21.
What is the InChIKey of 5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine?
The InChIKey is OKEKCUZZFGDGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7.C7H10N2O2/c1-21-16-6-4-3-5-12-9-14(15(20)10-13(12)16)18-22-11-23-19(25-18)24-17-7-8-27(2)26-17;1-7(2,3)6-8-5(4-10)9-11-6/h7-11,16,21H,3-6H2,1-2H3,(H,22,23,24,25,26);4H,1-3H3.
What are the key properties of 5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine?
5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine has a molecular weight of 521.60 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,2,4-oxadiazole-3-carbaldehyde;4-[3-fluoro-5-(methylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 153363995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).