3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline

C28H34N6O2S2 — CID 170607620

About 3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline

3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline (PubChem CID 170607620) has the molecular formula C28H34N6O2S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline.

Molecular Properties

• Compound Name: 3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline
• PubChem CID: 170607620
• Molecular Formula: C28H34N6O2S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.22
• IUPAC Name: 3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline
• SMILES: [H]/N=C(\c1c(C)cccc1NSc1cccc(S(=O)(=O)C(C)C)c1)N1CCN(c2ncc(C)cn2)CC12CC2
• InChI: InChI=1S/C28H34N6O2S2/c1-19(2)38(35,36)23-9-6-8-22(15-23)37-32-24-10-5-7-21(4)25(24)26(29)34-14-13-33(18-28(34)11-12-28)27-30-16-20(3)17-31-27/h5-10,15-17,19,29,32H,11-14,18H2,1-4H3/b29-26+
• InChIKey: AYDVBPXNQKZADL-PBBVDAKRSA-N
• XLogP: 5.07
• TPSA: 102.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline?

The IUPAC name of 3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline (CID 170607620) is 3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline.

What is the SMILES notation for 3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline?

The canonical SMILES for 3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline is [H]/N=C(\c1c(C)cccc1NSc1cccc(S(=O)(=O)C(C)C)c1)N1CCN(c2ncc(C)cn2)CC12CC2.

What is the InChIKey of 3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline?

The InChIKey is AYDVBPXNQKZADL-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H34N6O2S2/c1-19(2)38(35,36)23-9-6-8-22(15-23)37-32-24-10-5-7-21(4)25(24)26(29)34-14-13-33(18-28(34)11-12-28)27-30-16-20(3)17-31-27/h5-10,15-17,19,29,32H,11-14,18H2,1-4H3/b29-26+.

What are the key properties of 3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline?

3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline has a molecular weight of 550.75 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline is sourced from PubChem (CID 170607620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).