3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid

C17H24N6O6S2 — CID 121267541

About 3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid

3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid (PubChem CID 121267541) has the molecular formula C17H24N6O6S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid.

Molecular Properties

• Compound Name: 3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid
• PubChem CID: 121267541
• Molecular Formula: C17H24N6O6S2
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.12
• IUPAC Name: 3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid
• SMILES: CS(=O)(=O)CCCN(C(=O)O)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
• InChI: InChI=1S/C17H24N6O6S2/c1-30(26,27)10-2-7-22(16(24)25)31(28,29)23-9-8-21(11-17(23)4-5-17)15-13-3-6-18-14(13)19-12-20-15/h3,6,12H,2,4-5,7-11H2,1H3,(H,24,25)(H,18,19,20)
• InChIKey: AHHHLAGJIQZGJC-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 156.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid?

The IUPAC name of 3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid (CID 121267541) is 3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid.

What is the SMILES notation for 3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid?

The canonical SMILES for 3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid is CS(=O)(=O)CCCN(C(=O)O)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.

What is the InChIKey of 3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid?

The InChIKey is AHHHLAGJIQZGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O6S2/c1-30(26,27)10-2-7-22(16(24)25)31(28,29)23-9-8-21(11-17(23)4-5-17)15-13-3-6-18-14(13)19-12-20-15/h3,6,12H,2,4-5,7-11H2,1H3,(H,24,25)(H,18,19,20).

What are the key properties of 3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid?

3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid has a molecular weight of 472.55 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylsulfonylpropyl-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]carbamic acid is sourced from PubChem (CID 121267541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).