3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline

C29H40ClN7 — CID 166543447

About 3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline

3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline (PubChem CID 166543447) has the molecular formula C29H40ClN7 and a molecular weight of 522.14 g/mol. Its IUPAC name is 3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline.

Molecular Properties

• Compound Name: 3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline
• PubChem CID: 166543447
• Molecular Formula: C29H40ClN7
• Molecular Weight: 522.14 g/mol
• Exact Mass: 521.30
• IUPAC Name: 3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline
• SMILES: [H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(C3CCC3)CC23CCC3)nn(C2CC3(CNC3)C2)c1C
• InChI: InChI=1S/C29H40ClN7/c1-18-11-23(32)22(14-31)25(26(18)30)24-19(2)37(21-12-28(13-21)15-33-16-28)34-27(24)36-10-9-35(20-5-3-6-20)17-29(36)7-4-8-29/h11,14,20-21,31,33H,3-10,12-13,15-17,32H2,1-2H3/b31-14+
• InChIKey: PFLUNGBYYKAHEY-XAZZYMPDSA-N
• XLogP: 4.92
• TPSA: 86.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.14
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline?

The IUPAC name of 3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline (CID 166543447) is 3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline.

What is the SMILES notation for 3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline?

The canonical SMILES for 3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline is [H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(N2CCN(C3CCC3)CC23CCC3)nn(C2CC3(CNC3)C2)c1C.

What is the InChIKey of 3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline?

The InChIKey is PFLUNGBYYKAHEY-XAZZYMPDSA-N. The full InChI is InChI=1S/C29H40ClN7/c1-18-11-23(32)22(14-31)25(26(18)30)24-19(2)37(21-12-28(13-21)15-33-16-28)34-27(24)36-10-9-35(20-5-3-6-20)17-29(36)7-4-8-29/h11,14,20-21,31,33H,3-10,12-13,15-17,32H2,1-2H3/b31-14+.

What are the key properties of 3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline?

3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline has a molecular weight of 522.14 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline is sourced from PubChem (CID 166543447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).