tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate

C29H34Cl2N8O3 — CID 142450136

About tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 142450136) has the molecular formula C29H34Cl2N8O3 and a molecular weight of 613.55 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
• PubChem CID: 142450136
• Molecular Formula: C29H34Cl2N8O3
• Molecular Weight: 613.55 g/mol
• Exact Mass: 612.21
• IUPAC Name: tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
• SMILES: CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CCN(C(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)CC3)nc21
• InChI: InChI=1S/C29H34Cl2N8O3/c1-18(20-9-8-19(30)15-21(20)31)39-26-25(22(16-32)35-39)33-17-24(34-26)36-11-13-37(14-12-36)27(40)23-7-5-6-10-38(23)28(41)42-29(2,3)4/h8-9,15,17-18,23H,5-7,10-14H2,1-4H3/t18?,23-/m1/s1
• InChIKey: GSGFRVVDQURMGZ-WBPHRXDCSA-N
• XLogP: 5.05
• TPSA: 120.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 142450136) is tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate is CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CCN(C(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)CC3)nc21.

What is the InChIKey of tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?

The InChIKey is GSGFRVVDQURMGZ-WBPHRXDCSA-N. The full InChI is InChI=1S/C29H34Cl2N8O3/c1-18(20-9-8-19(30)15-21(20)31)39-26-25(22(16-32)35-39)33-17-24(34-26)36-11-13-37(14-12-36)27(40)23-7-5-6-10-38(23)28(41)42-29(2,3)4/h8-9,15,17-18,23H,5-7,10-14H2,1-4H3/t18?,23-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate?

tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 613.55 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 142450136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).