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

C21H33N7O4S2 — CID 57411294

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

N-methyl-N-[(1-propylsulfonylpyrrolidin-3-yl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (PubChem CID 57411294) has the molecular formula C21H33N7O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-methyl-N-[(1-propylsulfonylpyrrolidin-3-yl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[(1-propylsulfonylpyrrolidin-3-yl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
• PubChem CID: 57411294
• Molecular Formula: C21H33N7O4S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.20
• IUPAC Name: N-methyl-N-[(1-propylsulfonylpyrrolidin-3-yl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
• SMILES: CCCS(=O)(=O)N1CCC(CN(C)S(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)C1
• InChI: InChI=1S/C21H33N7O4S2/c1-3-12-33(29,30)27-9-5-17(14-27)13-25(2)34(31,32)28-11-10-26(15-21(28)6-7-21)20-18-4-8-22-19(18)23-16-24-20/h4,8,16-17H,3,5-7,9-15H2,1-2H3,(H,22,23,24)
• InChIKey: PKBYSESHDMNDES-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 122.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-methyl-N-[(1-propylsulfonylpyrrolidin-3-yl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (CID 57411294) is N-methyl-N-[(1-propylsulfonylpyrrolidin-3-yl)methyl]-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-[(1-propylsulfonylpyrrolidin-3-yl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?

The canonical SMILES for N-methyl-N-[(1-propylsulfonylpyrrolidin-3-yl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is CCCS(=O)(=O)N1CCC(CN(C)S(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)C1.

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

The InChIKey is PKBYSESHDMNDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O4S2/c1-3-12-33(29,30)27-9-5-17(14-27)13-25(2)34(31,32)28-11-10-26(15-21(28)6-7-21)20-18-4-8-22-19(18)23-16-24-20/h4,8,16-17H,3,5-7,9-15H2,1-2H3,(H,22,23,24).

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

N-methyl-N-[(1-propylsulfonylpyrrolidin-3-yl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide has a molecular weight of 511.67 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(1-propylsulfonylpyrrolidin-3-yl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is sourced from PubChem (CID 57411294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).