1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine

C27H34Cl2N6 — CID 134341449

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine (PubChem CID 134341449) has the molecular formula C27H34Cl2N6 and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine
• PubChem CID: 134341449
• Molecular Formula: C27H34Cl2N6
• Molecular Weight: 513.52 g/mol
• Exact Mass: 512.22
• IUPAC Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(C5CC(C)C5)C4)C3)cnc12
• InChI: InChI=1S/C27H34Cl2N6/c1-16-9-22(10-16)33-8-4-5-19(13-33)20-14-34(15-20)25-12-30-26-17(2)32-35(27(26)31-25)18(3)23-7-6-21(28)11-24(23)29/h6-7,11-12,16,18-20,22H,4-5,8-10,13-15H2,1-3H3/t16?,18-,19+,22?/m1/s1
• InChIKey: PMCHNCXYSRZRIC-KWUMJBAFSA-N
• XLogP: 6.00
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine?

The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine (CID 134341449) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine.

What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine?

The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(C5CC(C)C5)C4)C3)cnc12.

What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine?

The InChIKey is PMCHNCXYSRZRIC-KWUMJBAFSA-N. The full InChI is InChI=1S/C27H34Cl2N6/c1-16-9-22(10-16)33-8-4-5-19(13-33)20-14-34(15-20)25-12-30-26-17(2)32-35(27(26)31-25)18(3)23-7-6-21(28)11-24(23)29/h6-7,11-12,16,18-20,22H,4-5,8-10,13-15H2,1-3H3/t16?,18-,19+,22?/m1/s1.

What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine?

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine has a molecular weight of 513.52 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylcyclobutyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134341449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).