4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride

C47H55Cl4N17O4 — CID 158153395

About 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-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-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride (PubChem CID 158153395) has the molecular formula C47H55Cl4N17O4 and a molecular weight of 1063.88 g/mol. Its IUPAC name is 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-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-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride
• PubChem CID: 158153395
• Molecular Formula: C47H55Cl4N17O4
• Molecular Weight: 1063.88 g/mol
• Exact Mass: 1061.34
• IUPAC Name: 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride
• SMILES: CC(C)(C)c1nc(C(=O)Cl)no1.Cc1c(-c2ncnc(Nc3ccn(C)n3)n2)ccc([C@@H](C)CC(=O)c2noc(C(C)(C)C)n2)c1Cl.Cc1c(-c2ncnc(Nc3ccn(C)n3)n2)ccc([C@@H](C)N)c1Cl.Cl
• InChI: InChI=1S/C24H27ClN8O2.C16H18ClN7.C7H9ClN2O2.ClH/c1-13(11-17(34)21-29-22(35-32-21)24(3,4)5)15-7-8-16(14(2)19(15)25)20-26-12-27-23(30-20)28-18-9-10-33(6)31-18;1-9-11(4-5-12(10(2)18)14(9)17)15-19-8-20-16(22-15)21-13-6-7-24(3)23-13;1-7(2,3)6-9-5(4(8)11)10-12-6;/h7-10,12-13H,11H2,1-6H3,(H,26,27,28,30,31);4-8,10H,18H2,1-3H3,(H,19,20,21,22,23);1-3H3;1H/t13-;10-;;/m01../s1
• InChIKey: HFSARNBMBHKKOV-VPTWKFLOSA-N
• XLogP: 10.20
• TPSA: 275.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.88
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-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-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride (CID 158153395) is 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-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-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-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-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride is CC(C)(C)c1nc(C(=O)Cl)no1.Cc1c(-c2ncnc(Nc3ccn(C)n3)n2)ccc([C@@H](C)CC(=O)c2noc(C(C)(C)C)n2)c1Cl.Cc1c(-c2ncnc(Nc3ccn(C)n3)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-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride?

The InChIKey is HFSARNBMBHKKOV-VPTWKFLOSA-N. The full InChI is InChI=1S/C24H27ClN8O2.C16H18ClN7.C7H9ClN2O2.ClH/c1-13(11-17(34)21-29-22(35-32-21)24(3,4)5)15-7-8-16(14(2)19(15)25)20-26-12-27-23(30-20)28-18-9-10-33(6)31-18;1-9-11(4-5-12(10(2)18)14(9)17)15-19-8-20-16(22-15)21-13-6-7-24(3)23-13;1-7(2,3)6-9-5(4(8)11)10-12-6;/h7-10,12-13H,11H2,1-6H3,(H,26,27,28,30,31);4-8,10H,18H2,1-3H3,(H,19,20,21,22,23);1-3H3;1H/t13-;10-;;/m01../s1.

What are the key properties of 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-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-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride has a molecular weight of 1063.88 g/mol, XLogP of 10.20, 12 rotatable bonds, 3 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-3-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride is sourced from PubChem (CID 158153395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).