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

C20H29N7O4S — CID 57411877

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

N-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (PubChem CID 57411877) has the molecular formula C20H29N7O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
• PubChem CID: 57411877
• Molecular Formula: C20H29N7O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.20
• IUPAC Name: N-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
• SMILES: CN(C[C@H]1CCCN1C(=O)CO)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
• InChI: InChI=1S/C20H29N7O4S/c1-24(11-15-3-2-8-26(15)17(29)12-28)32(30,31)27-10-9-25(13-20(27)5-6-20)19-16-4-7-21-18(16)22-14-23-19/h4,7,14-15,28H,2-3,5-6,8-13H2,1H3,(H,21,22,23)/t15-/m1/s1
• InChIKey: LETIGEUQCHTFEP-OAHLLOKOSA-N
• XLogP: -0.23
• TPSA: 125.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (CID 57411877) is N-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-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-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?

The canonical SMILES for N-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is CN(C[C@H]1CCCN1C(=O)CO)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.

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

The InChIKey is LETIGEUQCHTFEP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N7O4S/c1-24(11-15-3-2-8-26(15)17(29)12-28)32(30,31)27-10-9-25(13-20(27)5-6-20)19-16-4-7-21-18(16)22-14-23-19/h4,7,14-15,28H,2-3,5-6,8-13H2,1H3,(H,21,22,23)/t15-/m1/s1.

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

N-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide has a molecular weight of 463.56 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is sourced from PubChem (CID 57411877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).