1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide

C18H21N7O3S — CID 66899190

About 1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide

1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide (PubChem CID 66899190) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide
• PubChem CID: 66899190
• Molecular Formula: C18H21N7O3S
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.14
• IUPAC Name: 1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide
• SMILES: Cn1cc(S(N)(=O)=O)cc1C(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
• InChI: InChI=1S/C18H21N7O3S/c1-23-9-12(29(19,27)28)8-14(23)17(26)25-7-6-24(10-18(25)3-4-18)16-13-2-5-20-15(13)21-11-22-16/h2,5,8-9,11H,3-4,6-7,10H2,1H3,(H2,19,27,28)(H,20,21,22)
• InChIKey: PPBIDSCTDFFIEV-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 130.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide?

The IUPAC name of 1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide (CID 66899190) is 1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide.

What is the SMILES notation for 1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide?

The canonical SMILES for 1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide is Cn1cc(S(N)(=O)=O)cc1C(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.

What is the InChIKey of 1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide?

The InChIKey is PPBIDSCTDFFIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c1-23-9-12(29(19,27)28)8-14(23)17(26)25-7-6-24(10-18(25)3-4-18)16-13-2-5-20-15(13)21-11-22-16/h2,5,8-9,11H,3-4,6-7,10H2,1H3,(H2,19,27,28)(H,20,21,22).

What are the key properties of 1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide?

1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide has a molecular weight of 415.48 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 66899190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).