4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane

C27H33Cl2N7S — CID 177139695

About 4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane

4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane (PubChem CID 177139695) has the molecular formula C27H33Cl2N7S and a molecular weight of 558.58 g/mol. Its IUPAC name is 4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane.

Molecular Properties

• Compound Name: 4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane
• PubChem CID: 177139695
• Molecular Formula: C27H33Cl2N7S
• Molecular Weight: 558.58 g/mol
• Exact Mass: 557.19
• IUPAC Name: 4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane
• SMILES: CC.[H]/N=C(/c1cnc(N2CC3(CN(SC)C3)C2)cn1)c1cc(C[C@H](C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C25H27Cl2N7S.C2H6/c1-15(23-18(26)7-30-8-19(23)27)5-16-3-4-20(28)17(6-16)24(29)21-9-32-22(10-31-21)33-11-25(12-33)13-34(14-25)35-2;1-2/h3-4,6-10,15,29H,5,11-14,28H2,1-2H3;1-2H3/b29-24+;/t15-;/m0./s1
• InChIKey: QLKMMCGTHQVALV-BOJRZTKUSA-N
• XLogP: 5.95
• TPSA: 95.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane?

The IUPAC name of 4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane (CID 177139695) is 4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane.

What is the SMILES notation for 4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane?

The canonical SMILES for 4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane is CC.[H]/N=C(/c1cnc(N2CC3(CN(SC)C3)C2)cn1)c1cc(C[C@H](C)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane?

The InChIKey is QLKMMCGTHQVALV-BOJRZTKUSA-N. The full InChI is InChI=1S/C25H27Cl2N7S.C2H6/c1-15(23-18(26)7-30-8-19(23)27)5-16-3-4-20(28)17(6-16)24(29)21-9-32-22(10-31-21)33-11-25(12-33)13-34(14-25)35-2;1-2/h3-4,6-10,15,29H,5,11-14,28H2,1-2H3;1-2H3/b29-24+;/t15-;/m0./s1.

What are the key properties of 4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane?

4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane has a molecular weight of 558.58 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]-2-[5-(2-methylsulfanyl-2,6-diazaspiro[3.3]heptan-6-yl)pyrazine-2-carboximidoyl]aniline;ethane is sourced from PubChem (CID 177139695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).