5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C20H28N8O3S — CID 123546027

About 5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 123546027) has the molecular formula C20H28N8O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 123546027
• Molecular Formula: C20H28N8O3S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.20
• IUPAC Name: 5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: CC1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1(C)CN(S(C)(=O)=O)C1)CC2
• InChI: InChI=1S/C20H28N8O3S/c1-13-10-31-7-6-27(13)19-24-16(14-8-22-18(21)23-9-14)15-4-5-28(17(15)25-19)20(2)11-26(12-20)32(3,29)30/h8-9,13H,4-7,10-12H2,1-3H3,(H2,21,22,23)
• InChIKey: HIFRDKVWSNAXFF-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 130.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 123546027) is 5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is CC1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1(C)CN(S(C)(=O)=O)C1)CC2.

What is the InChIKey of 5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is HIFRDKVWSNAXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O3S/c1-13-10-31-7-6-27(13)19-24-16(14-8-22-18(21)23-9-14)15-4-5-28(17(15)25-19)20(2)11-26(12-20)32(3,29)30/h8-9,13H,4-7,10-12H2,1-3H3,(H2,21,22,23).

What are the key properties of 5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 460.56 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 123546027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).