3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine

C47H54Cl3N17O5 — CID 157099139

About 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine

3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine (PubChem CID 157099139) has the molecular formula C47H54Cl3N17O5 and a molecular weight of 1043.42 g/mol. Its IUPAC name is 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
• PubChem CID: 157099139
• Molecular Formula: C47H54Cl3N17O5
• Molecular Weight: 1043.42 g/mol
• Exact Mass: 1041.36
• IUPAC Name: 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
• SMILES: CC(C)(C)c1noc(C(=O)O)n1.Cc1c([C@@H](C)CC(=O)c2nc(C(C)(C)C)no2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1Cl.Cc1c([C@@H](C)NCl)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1Cl
• InChI: InChI=1S/C24H27ClN8O2.C16H17Cl2N7.C7H10N2O3/c1-13(9-18(34)21-31-22(32-35-21)24(3,4)5)16-7-8-17(19(25)14(16)2)20-26-12-27-23(30-20)29-15-10-28-33(6)11-15;1-9-12(10(2)24-18)4-5-13(14(9)17)15-19-8-20-16(23-15)22-11-6-21-25(3)7-11;1-7(2,3)6-8-4(5(10)11)12-9-6/h7-8,10-13H,9H2,1-6H3,(H,26,27,29,30);4-8,10,24H,1-3H3,(H,19,20,22,23);1-3H3,(H,10,11)/t13-;10-;/m01./s1
• InChIKey: AFOIIJKIVIMLJP-MDDQYDIGSA-N
• XLogP: 9.88
• TPSA: 281.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.42
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The IUPAC name of 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine (CID 157099139) is 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine is CC(C)(C)c1noc(C(=O)O)n1.Cc1c([C@@H](C)CC(=O)c2nc(C(C)(C)C)no2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1Cl.Cc1c([C@@H](C)NCl)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1Cl.

What is the InChIKey of 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The InChIKey is AFOIIJKIVIMLJP-MDDQYDIGSA-N. The full InChI is InChI=1S/C24H27ClN8O2.C16H17Cl2N7.C7H10N2O3/c1-13(9-18(34)21-31-22(32-35-21)24(3,4)5)16-7-8-17(19(25)14(16)2)20-26-12-27-23(30-20)29-15-10-28-33(6)11-15;1-9-12(10(2)24-18)4-5-13(14(9)17)15-19-8-20-16(23-15)22-11-6-21-25(3)7-11;1-7(2,3)6-8-4(5(10)11)12-9-6/h7-8,10-13H,9H2,1-6H3,(H,26,27,29,30);4-8,10,24H,1-3H3,(H,19,20,22,23);1-3H3,(H,10,11)/t13-;10-;/m01./s1.

What are the key properties of 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine has a molecular weight of 1043.42 g/mol, XLogP of 9.88, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;(3S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-chloro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;4-[2-chloro-4-[(1R)-1-(chloroamino)ethyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 157099139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).