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

C21H31N7O5S — CID 123945546

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

N-[2-[1-(2,3-dihydroxypropanoyl)pyrrolidin-3-yl]ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (PubChem CID 123945546) has the molecular formula C21H31N7O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[2-[1-(2,3-dihydroxypropanoyl)pyrrolidin-3-yl]ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[1-(2,3-dihydroxypropanoyl)pyrrolidin-3-yl]ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
• PubChem CID: 123945546
• Molecular Formula: C21H31N7O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.21
• IUPAC Name: N-[2-[1-(2,3-dihydroxypropanoyl)pyrrolidin-3-yl]ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
• SMILES: O=C(C(O)CO)N1CCC(CCNS(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)C1
• InChI: InChI=1S/C21H31N7O5S/c29-12-17(30)20(31)26-8-3-15(11-26)1-7-25-34(32,33)28-10-9-27(13-21(28)4-5-21)19-16-2-6-22-18(16)23-14-24-19/h2,6,14-15,17,25,29-30H,1,3-5,7-13H2,(H,22,23,24)
• InChIKey: VOIUHULWBXMUEC-UHFFFAOYSA-N
• XLogP: -0.96
• TPSA: 154.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[1-(2,3-dihydroxypropanoyl)pyrrolidin-3-yl]ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (CID 123945546) is N-[2-[1-(2,3-dihydroxypropanoyl)pyrrolidin-3-yl]ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

What is the SMILES notation for N-[2-[1-(2,3-dihydroxypropanoyl)pyrrolidin-3-yl]ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?

The canonical SMILES for N-[2-[1-(2,3-dihydroxypropanoyl)pyrrolidin-3-yl]ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is O=C(C(O)CO)N1CCC(CCNS(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)C1.

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

The InChIKey is VOIUHULWBXMUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O5S/c29-12-17(30)20(31)26-8-3-15(11-26)1-7-25-34(32,33)28-10-9-27(13-21(28)4-5-21)19-16-2-6-22-18(16)23-14-24-19/h2,6,14-15,17,25,29-30H,1,3-5,7-13H2,(H,22,23,24).

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

N-[2-[1-(2,3-dihydroxypropanoyl)pyrrolidin-3-yl]ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide has a molecular weight of 493.59 g/mol, XLogP of -0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(2,3-dihydroxypropanoyl)pyrrolidin-3-yl]ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is sourced from PubChem (CID 123945546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).