5-[7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C21H26N10O3S — CID 118444366

About 5-[7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118444366) has the molecular formula C21H26N10O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 5-[7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 118444366
• Molecular Formula: C21H26N10O3S
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.19
• IUPAC Name: 5-[7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: Cn1cc(S(=O)(=O)N2CC(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)cn1
• InChI: InChI=1S/C21H26N10O3S/c1-28-13-16(10-25-28)35(32,33)30-11-15(12-30)31-3-2-17-18(14-8-23-20(22)24-9-14)26-21(27-19(17)31)29-4-6-34-7-5-29/h8-10,13,15H,2-7,11-12H2,1H3,(H2,22,23,24)
• InChIKey: QHLIBVOUWOIHNZ-UHFFFAOYSA-N
• XLogP: -0.48
• TPSA: 148.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-[7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118444366) is 5-[7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

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

The canonical SMILES for 5-[7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is Cn1cc(S(=O)(=O)N2CC(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)C2)cn1.

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

The InChIKey is QHLIBVOUWOIHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N10O3S/c1-28-13-16(10-25-28)35(32,33)30-11-15(12-30)31-3-2-17-18(14-8-23-20(22)24-9-14)26-21(27-19(17)31)29-4-6-34-7-5-29/h8-10,13,15H,2-7,11-12H2,1H3,(H2,22,23,24).

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

5-[7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 498.57 g/mol, XLogP of -0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118444366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).