1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C31H35ClN6OS — CID 156512537

About 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 156512537) has the molecular formula C31H35ClN6OS and a molecular weight of 575.18 g/mol. Its IUPAC name is 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 156512537
• Molecular Formula: C31H35ClN6OS
• Molecular Weight: 575.18 g/mol
• Exact Mass: 574.23
• IUPAC Name: 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: [H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(-c2ccc(N3CCSCC3)cc2)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C
• InChI: InChI=1S/C31H35ClN6OS/c1-4-26(39)37-17-31(18-37)14-23(15-31)38-20(3)27(28-24(16-33)25(34)13-19(2)29(28)32)30(35-38)21-5-7-22(8-6-21)36-9-11-40-12-10-36/h4-8,13,16,23,33H,1,9-12,14-15,17-18,34H2,2-3H3/b33-16+
• InChIKey: DPLUBCQHNNINPL-MHDJOFBISA-N
• XLogP: 5.97
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.18
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 156512537) is 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is [H]/N=C/c1c(N)cc(C)c(Cl)c1-c1c(-c2ccc(N3CCSCC3)cc2)nn(C2CC3(C2)CN(C(=O)C=C)C3)c1C.

What is the InChIKey of 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is DPLUBCQHNNINPL-MHDJOFBISA-N. The full InChI is InChI=1S/C31H35ClN6OS/c1-4-26(39)37-17-31(18-37)14-23(15-31)38-20(3)27(28-24(16-33)25(34)13-19(2)29(28)32)30(35-38)21-5-7-22(8-6-21)36-9-11-40-12-10-36/h4-8,13,16,23,33H,1,9-12,14-15,17-18,34H2,2-3H3/b33-16+.

What are the key properties of 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 575.18 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-5-methyl-3-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156512537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).