N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide

C19H23N7O3S — CID 66653774

About N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide

N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide (PubChem CID 66653774) has the molecular formula C19H23N7O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide.

Molecular Properties

• Compound Name: N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide
• PubChem CID: 66653774
• Molecular Formula: C19H23N7O3S
• Molecular Weight: 429.51 g/mol
• Exact Mass: 429.16
• IUPAC Name: N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide
• SMILES: CNS(=O)(=O)c1ccc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC3(CC3)C2)[nH]1
• InChI: InChI=1S/C19H23N7O3S/c1-20-30(28,29)15-3-2-14(24-15)18(27)26-9-8-25(10-19(11-26)5-6-19)17-13-4-7-21-16(13)22-12-23-17/h2-4,7,12,20,24H,5-6,8-11H2,1H3,(H,21,22,23)
• InChIKey: HPSVXHHEBSVHLL-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.51
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide?

The IUPAC name of N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide (CID 66653774) is N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide.

What is the SMILES notation for N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide?

The canonical SMILES for N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide is CNS(=O)(=O)c1ccc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC3(CC3)C2)[nH]1.

What is the InChIKey of N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide?

The InChIKey is HPSVXHHEBSVHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S/c1-20-30(28,29)15-3-2-14(24-15)18(27)26-9-8-25(10-19(11-26)5-6-19)17-13-4-7-21-16(13)22-12-23-17/h2-4,7,12,20,24H,5-6,8-11H2,1H3,(H,21,22,23).

What are the key properties of N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide?

N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide has a molecular weight of 429.51 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide is sourced from PubChem (CID 66653774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).