N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide

C19H23N7O2S — CID 57410453

About N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide

N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (PubChem CID 57410453) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
• PubChem CID: 57410453
• Molecular Formula: C19H23N7O2S
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.16
• IUPAC Name: N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
• SMILES: CN(Cc1ccccn1)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
• InChI: InChI=1S/C19H23N7O2S/c1-24(12-15-4-2-3-8-20-15)29(27,28)26-11-10-25(13-19(26)6-7-19)18-16-5-9-21-17(16)22-14-23-18/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,21,22,23)
• InChIKey: BXXYCUSSZNLKLG-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 98.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?

The IUPAC name of N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (CID 57410453) is N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

What is the SMILES notation for N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?

The canonical SMILES for N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is CN(Cc1ccccn1)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.

What is the InChIKey of N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?

The InChIKey is BXXYCUSSZNLKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-24(12-15-4-2-3-8-20-15)29(27,28)26-11-10-25(13-19(26)6-7-19)18-16-5-9-21-17(16)22-14-23-18/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,21,22,23).

What are the key properties of N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?

N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide has a molecular weight of 413.51 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is sourced from PubChem (CID 57410453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).