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

IUPAC3-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
InChIInChI=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+
InChIKeyAYDVBPXNQKZADL-PBBVDAKRSA-N
MW550.75 g/mol
LogP5.07
Rot. Bonds7

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 Name3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline
PubChem CID170607620
Molecular FormulaC28H34N6O2S2
Molecular Weight550.75 g/mol
Exact Mass550.22
IUPAC Name3-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
InChIInChI=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+
InChIKeyAYDVBPXNQKZADL-PBBVDAKRSA-N
XLogP5.07
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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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).