4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride

C47H56Cl3N17O5 — CID 158135241

About 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride

4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride (PubChem CID 158135241) has the molecular formula C47H56Cl3N17O5 and a molecular weight of 1045.44 g/mol. Its IUPAC name is 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride
• PubChem CID: 158135241
• Molecular Formula: C47H56Cl3N17O5
• Molecular Weight: 1045.44 g/mol
• Exact Mass: 1043.37
• IUPAC Name: 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride
• SMILES: CC(C)(C)c1noc(C(=O)O)n1.Cc1c(-c2ncnc(Nc3cnn(C)c3)n2)ccc([C@@H](C)CC(=O)c2nc(C(C)(C)C)no2)c1Cl.Cc1c(-c2ncnc(Nc3cnn(C)c3)n2)ccc([C@@H](C)N)c1Cl.Cl
• InChI: InChI=1S/C24H27ClN8O2.C16H18ClN7.C7H10N2O3.ClH/c1-13(9-18(34)21-31-22(32-35-21)24(3,4)5)16-7-8-17(14(2)19(16)25)20-26-12-27-23(30-20)29-15-10-28-33(6)11-15;1-9-12(4-5-13(10(2)18)14(9)17)15-19-8-20-16(23-15)22-11-6-21-24(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);4-8,10H,18H2,1-3H3,(H,19,20,22,23);1-3H3,(H,10,11);1H/t13-;10-;;/m01../s1
• InChIKey: ISVALARKDVOJKB-VPTWKFLOSA-N
• XLogP: 9.52
• TPSA: 295.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.44
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride?

The IUPAC name of 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride (CID 158135241) is 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride.

What is the SMILES notation for 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride?

The canonical SMILES for 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride is CC(C)(C)c1noc(C(=O)O)n1.Cc1c(-c2ncnc(Nc3cnn(C)c3)n2)ccc([C@@H](C)CC(=O)c2nc(C(C)(C)C)no2)c1Cl.Cc1c(-c2ncnc(Nc3cnn(C)c3)n2)ccc([C@@H](C)N)c1Cl.Cl.

What is the InChIKey of 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride?

The InChIKey is ISVALARKDVOJKB-VPTWKFLOSA-N. The full InChI is InChI=1S/C24H27ClN8O2.C16H18ClN7.C7H10N2O3.ClH/c1-13(9-18(34)21-31-22(32-35-21)24(3,4)5)16-7-8-17(14(2)19(16)25)20-26-12-27-23(30-20)29-15-10-28-33(6)11-15;1-9-12(4-5-13(10(2)18)14(9)17)15-19-8-20-16(23-15)22-11-6-21-24(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);4-8,10H,18H2,1-3H3,(H,19,20,22,23);1-3H3,(H,10,11);1H/t13-;10-;;/m01../s1.

What are the key properties of 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride?

4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride has a molecular weight of 1045.44 g/mol, XLogP of 9.52, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-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-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride is sourced from PubChem (CID 158135241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).