4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride

C37H45Cl3N14O2 — CID 159718146

About 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride

4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride (PubChem CID 159718146) has the molecular formula C37H45Cl3N14O2 and a molecular weight of 824.22 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;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;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;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride
• PubChem CID: 159718146
• Molecular Formula: C37H45Cl3N14O2
• Molecular Weight: 824.22 g/mol
• Exact Mass: 822.29
• IUPAC Name: 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride
• SMILES: Cc1c(-c2ncnc(Nc3cnn(C)c3)n2)ccc([C@@H](C)N)c1Cl.Cc1c(-c2ncnc(Nc3cnn(C)c3)n2)ccc([C@@H](C)NC(=O)OC(C)(C)C)c1Cl.Cl
• InChI: InChI=1S/C21H26ClN7O2.C16H18ClN7.ClH/c1-12-15(18-23-11-24-19(28-18)27-14-9-25-29(6)10-14)7-8-16(17(12)22)13(2)26-20(30)31-21(3,4)5;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;/h7-11,13H,1-6H3,(H,26,30)(H,23,24,27,28);4-8,10H,18H2,1-3H3,(H,19,20,22,23);1H/t13-;10-;/m11./s1
• InChIKey: JQGGVFXMLGURJW-VFQONQGVSA-N
• XLogP: 7.98
• TPSA: 201.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.22
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;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;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride (CID 159718146) is 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;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;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;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;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride is Cc1c(-c2ncnc(Nc3cnn(C)c3)n2)ccc([C@@H](C)N)c1Cl.Cc1c(-c2ncnc(Nc3cnn(C)c3)n2)ccc([C@@H](C)NC(=O)OC(C)(C)C)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;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride?

The InChIKey is JQGGVFXMLGURJW-VFQONQGVSA-N. The full InChI is InChI=1S/C21H26ClN7O2.C16H18ClN7.ClH/c1-12-15(18-23-11-24-19(28-18)27-14-9-25-29(6)10-14)7-8-16(17(12)22)13(2)26-20(30)31-21(3,4)5;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;/h7-11,13H,1-6H3,(H,26,30)(H,23,24,27,28);4-8,10H,18H2,1-3H3,(H,19,20,22,23);1H/t13-;10-;/m11./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;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride?

4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride has a molecular weight of 824.22 g/mol, XLogP of 7.98, 9 rotatable bonds, 4 hydrogen bond donors, and 15 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;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride is sourced from PubChem (CID 159718146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).