tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

C30H34Cl2N8O5 — CID 129057323

About tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 129057323) has the molecular formula C30H34Cl2N8O5 and a molecular weight of 657.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 129057323
• Molecular Formula: C30H34Cl2N8O5
• Molecular Weight: 657.56 g/mol
• Exact Mass: 656.20
• IUPAC Name: tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: COc1cc(OC)c(Cl)c(-n2nc(-c3nc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc3N)cc(C)c2=O)c1Cl
• InChI: InChI=1S/C30H34Cl2N8O5/c1-16-11-19(37-40(28(16)41)26-23(31)21(43-5)12-22(44-6)24(26)32)25-27(33)34-14-20(36-25)17-13-35-39(15-17)18-7-9-38(10-8-18)29(42)45-30(2,3)4/h11-15,18H,7-10H2,1-6H3,(H2,33,34)
• InChIKey: WNIWSIXHXQSJLJ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 152.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 129057323) is tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is COc1cc(OC)c(Cl)c(-n2nc(-c3nc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc3N)cc(C)c2=O)c1Cl.

What is the InChIKey of tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is WNIWSIXHXQSJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N8O5/c1-16-11-19(37-40(28(16)41)26-23(31)21(43-5)12-22(44-6)24(26)32)25-27(33)34-14-20(36-25)17-13-35-39(15-17)18-7-9-38(10-8-18)29(42)45-30(2,3)4/h11-15,18H,7-10H2,1-6H3,(H2,33,34).

What are the key properties of tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 657.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-amino-6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methyl-6-oxopyridazin-3-yl]pyrazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 129057323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).