N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide

C25H30FN9O2 — CID 163647594

About N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide

N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 163647594) has the molecular formula C25H30FN9O2 and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 163647594
• Molecular Formula: C25H30FN9O2
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.25
• IUPAC Name: N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
• SMILES: C/N=C/C(=CN)Nc1ncnc(-c2ccc3c(c2F)CCCC[C@H]3NC(=O)c2noc(C(C)(C)C)n2)n1
• InChI: InChI=1S/C25H30FN9O2/c1-25(2,3)23-33-21(35-37-23)22(36)32-18-8-6-5-7-16-15(18)9-10-17(19(16)26)20-29-13-30-24(34-20)31-14(11-27)12-28-4/h9-13,18H,5-8,27H2,1-4H3,(H,32,36)(H,29,30,31,34)/b14-11?,28-12+/t18-/m1/s1
• InChIKey: CJZVRCQTCDUOJQ-AEGICKNZSA-N
• XLogP: 3.47
• TPSA: 157.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide (CID 163647594) is N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide is C/N=C/C(=CN)Nc1ncnc(-c2ccc3c(c2F)CCCC[C@H]3NC(=O)c2noc(C(C)(C)C)n2)n1.

What is the InChIKey of N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is CJZVRCQTCDUOJQ-AEGICKNZSA-N. The full InChI is InChI=1S/C25H30FN9O2/c1-25(2,3)23-33-21(35-37-23)22(36)32-18-8-6-5-7-16-15(18)9-10-17(19(16)26)20-29-13-30-24(34-20)31-14(11-27)12-28-4/h9-13,18H,5-8,27H2,1-4H3,(H,32,36)(H,29,30,31,34)/b14-11?,28-12+/t18-/m1/s1.

What are the key properties of N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?

N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-2-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 163647594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).