1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone

C23H31N9O4S — CID 123521365

About 1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone

1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone (PubChem CID 123521365) has the molecular formula C23H31N9O4S and a molecular weight of 529.63 g/mol. Its IUPAC name is 1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone
• PubChem CID: 123521365
• Molecular Formula: C23H31N9O4S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.22
• IUPAC Name: 1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(S(=O)(=O)N2CC(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5C)nc43)C2)C1
• InChI: InChI=1S/C23H31N9O4S/c1-14-13-36-6-5-31(14)23-27-20(16-7-25-22(24)26-8-16)19-3-4-32(21(19)28-23)17-9-30(10-17)37(34,35)18-11-29(12-18)15(2)33/h7-8,14,17-18H,3-6,9-13H2,1-2H3,(H2,24,25,26)
• InChIKey: PJVANFRSGGTOMT-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 150.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone (CID 123521365) is 1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone is CC(=O)N1CC(S(=O)(=O)N2CC(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5C)nc43)C2)C1.

What is the InChIKey of 1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone?

The InChIKey is PJVANFRSGGTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O4S/c1-14-13-36-6-5-31(14)23-27-20(16-7-25-22(24)26-8-16)19-3-4-32(21(19)28-23)17-9-30(10-17)37(34,35)18-11-29(12-18)15(2)33/h7-8,14,17-18H,3-6,9-13H2,1-2H3,(H2,24,25,26).

What are the key properties of 1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone?

1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone has a molecular weight of 529.63 g/mol, XLogP of -0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 123521365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).