7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C25H26N4O3S — CID 46241291

About 7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine

7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 46241291) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 46241291
• Molecular Formula: C25H26N4O3S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.17
• IUPAC Name: 7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Cc1cccc(-n2cc(-c3ccc(S(C)(=O)=O)cc3)c3c(NC4CCOCC4)ncnc32)c1
• InChI: InChI=1S/C25H26N4O3S/c1-17-4-3-5-20(14-17)29-15-22(18-6-8-21(9-7-18)33(2,30)31)23-24(26-16-27-25(23)29)28-19-10-12-32-13-11-19/h3-9,14-16,19H,10-13H2,1-2H3,(H,26,27,28)
• InChIKey: SDBWGNBOFLNBIX-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 46241291) is 7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(-n2cc(-c3ccc(S(C)(=O)=O)cc3)c3c(NC4CCOCC4)ncnc32)c1.

What is the InChIKey of 7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is SDBWGNBOFLNBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-17-4-3-5-20(14-17)29-15-22(18-6-8-21(9-7-18)33(2,30)31)23-24(26-16-27-25(23)29)28-19-10-12-32-13-11-19/h3-9,14-16,19H,10-13H2,1-2H3,(H,26,27,28).

What are the key properties of 7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 462.58 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-methylphenyl)-5-(4-methylsulfonylphenyl)-N-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46241291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).