N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide

C27H38ClN7O2 — CID 166543164

About N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide

N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide (PubChem CID 166543164) has the molecular formula C27H38ClN7O2 and a molecular weight of 528.10 g/mol. Its IUPAC name is N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide
• PubChem CID: 166543164
• Molecular Formula: C27H38ClN7O2
• Molecular Weight: 528.10 g/mol
• Exact Mass: 527.28
• IUPAC Name: N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide
• SMILES: [H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(NCCN(CC(C)C)C(C)=O)nn(C2CC3(C2)CN(C=O)C3)c1C
• InChI: InChI=1S/C27H38ClN7O2/c1-16(2)12-34(19(5)37)7-6-31-26-23(24-21(11-29)22(30)8-17(3)25(24)28)18(4)35(32-26)20-9-27(10-20)13-33(14-27)15-36/h8,11,15-16,20,29H,6-7,9-10,12-14,30H2,1-5H3,(H,31,32)/b29-11+
• InChIKey: DWYJACSZKZBZTN-VPUKRXIYSA-N
• XLogP: 4.11
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.10
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide?

The IUPAC name of N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide (CID 166543164) is N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide is [H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(NCCN(CC(C)C)C(C)=O)nn(C2CC3(C2)CN(C=O)C3)c1C.

What is the InChIKey of N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide?

The InChIKey is DWYJACSZKZBZTN-VPUKRXIYSA-N. The full InChI is InChI=1S/C27H38ClN7O2/c1-16(2)12-34(19(5)37)7-6-31-26-23(24-21(11-29)22(30)8-17(3)25(24)28)18(4)35(32-26)20-9-27(10-20)13-33(14-27)15-36/h8,11,15-16,20,29H,6-7,9-10,12-14,30H2,1-5H3,(H,31,32)/b29-11+.

What are the key properties of N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide?

N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide has a molecular weight of 528.10 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]amino]ethyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 166543164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).