2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine

C52H70ClN11O4S2 — CID 158225545

About 2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine

2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine (PubChem CID 158225545) has the molecular formula C52H70ClN11O4S2 and a molecular weight of 1012.79 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine.

Molecular Properties

• Compound Name: 2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine
• PubChem CID: 158225545
• Molecular Formula: C52H70ClN11O4S2
• Molecular Weight: 1012.79 g/mol
• Exact Mass: 1011.47
• IUPAC Name: 2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine
• SMILES: CSc1nc(Cl)n2ncc(C(C)C)c2n1.CSc1nc(NCc2cccc(CC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)c2)n2ncc(C(C)C)c2n1.NCc1cccc(CC(=O)C2CCCCC2)c1
• InChI: InChI=1S/C28H38N6O3S.C15H21NO.C9H11ClN4S/c1-18(2)22-16-30-34-24(22)31-26(38-6)32-25(34)29-15-20-10-7-9-19(13-20)14-23(35)21-11-8-12-33(17-21)27(36)37-28(3,4)5;16-11-13-6-4-5-12(9-13)10-15(17)14-7-2-1-3-8-14;1-5(2)6-4-11-14-7(6)12-9(15-3)13-8(14)10/h7,9-10,13,16,18,21H,8,11-12,14-15,17H2,1-6H3,(H,29,31,32);4-6,9,14H,1-3,7-8,10-11,16H2;4-5H,1-3H3
• InChIKey: GDTFPQUREZKFEN-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 187.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.79
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine?

The IUPAC name of 2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine (CID 158225545) is 2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine.

What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine?

The canonical SMILES for 2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine is CSc1nc(Cl)n2ncc(C(C)C)c2n1.CSc1nc(NCc2cccc(CC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)c2)n2ncc(C(C)C)c2n1.NCc1cccc(CC(=O)C2CCCCC2)c1.

What is the InChIKey of 2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine?

The InChIKey is GDTFPQUREZKFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3S.C15H21NO.C9H11ClN4S/c1-18(2)22-16-30-34-24(22)31-26(38-6)32-25(34)29-15-20-10-7-9-19(13-20)14-23(35)21-11-8-12-33(17-21)27(36)37-28(3,4)5;16-11-13-6-4-5-12(9-13)10-15(17)14-7-2-1-3-8-14;1-5(2)6-4-11-14-7(6)12-9(15-3)13-8(14)10/h7,9-10,13,16,18,21H,8,11-12,14-15,17H2,1-6H3,(H,29,31,32);4-6,9,14H,1-3,7-8,10-11,16H2;4-5H,1-3H3.

What are the key properties of 2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine?

2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine has a molecular weight of 1012.79 g/mol, XLogP of 10.80, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aminomethyl)phenyl]-1-cyclohexylethanone;tert-butyl 3-[2-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]acetyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine is sourced from PubChem (CID 158225545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).