4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride

C51H60ClF2N17O5 — CID 161308740

About 4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride

4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride (PubChem CID 161308740) has the molecular formula C51H60ClF2N17O5 and a molecular weight of 1064.60 g/mol. Its IUPAC name is 4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride
• PubChem CID: 161308740
• Molecular Formula: C51H60ClF2N17O5
• Molecular Weight: 1064.60 g/mol
• Exact Mass: 1063.46
• IUPAC Name: 4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride
• SMILES: CC(C)(C)c1noc(C(=O)O)n1.Cl.Cn1ccc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4CC(=O)c3nc(C(C)(C)C)no3)n2)n1.Cn1ccc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4N)n2)n1
• InChI: InChI=1S/C26H29FN8O2.C18H20FN7.C7H10N2O3.ClH/c1-26(2,3)24-32-23(37-34-24)19(36)13-15-7-5-6-8-17-16(15)9-10-18(21(17)27)22-28-14-29-25(31-22)30-20-11-12-35(4)33-20;1-26-9-8-15(25-26)23-18-22-10-21-17(24-18)13-7-6-11-12(16(13)19)4-2-3-5-14(11)20;1-7(2,3)6-8-4(5(10)11)12-9-6;/h9-12,14-15H,5-8,13H2,1-4H3,(H,28,29,30,31,33);6-10,14H,2-5,20H2,1H3,(H,21,22,23,24,25);1-3H3,(H,10,11);1H/t15-;14-;;/m01../s1
• InChIKey: ASVRKRFFQWYBTA-RJVCVNDASA-N
• XLogP: 9.29
• TPSA: 295.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.60
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride?

The IUPAC name of 4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride (CID 161308740) is 4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride.

What is the SMILES notation for 4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride?

The canonical SMILES for 4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride is CC(C)(C)c1noc(C(=O)O)n1.Cl.Cn1ccc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4CC(=O)c3nc(C(C)(C)C)no3)n2)n1.Cn1ccc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4N)n2)n1.

What is the InChIKey of 4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride?

The InChIKey is ASVRKRFFQWYBTA-RJVCVNDASA-N. The full InChI is InChI=1S/C26H29FN8O2.C18H20FN7.C7H10N2O3.ClH/c1-26(2,3)24-32-23(37-34-24)19(36)13-15-7-5-6-8-17-16(15)9-10-18(21(17)27)22-28-14-29-25(31-22)30-20-11-12-35(4)33-20;1-26-9-8-15(25-26)23-18-22-10-21-17(24-18)13-7-6-11-12(16(13)19)4-2-3-5-14(11)20;1-7(2,3)6-8-4(5(10)11)12-9-6;/h9-12,14-15H,5-8,13H2,1-4H3,(H,28,29,30,31,33);6-10,14H,2-5,20H2,1H3,(H,21,22,23,24,25);1-3H3,(H,10,11);1H/t15-;14-;;/m01../s1.

What are the key properties of 4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride?

4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride has a molecular weight of 1064.60 g/mol, XLogP of 9.29, 10 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride is sourced from PubChem (CID 161308740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).