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

C20H24N6O3S — CID 123464932

IUPACN-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESO=S(=O)(NCOCc1ccccc1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C20H24N6O3S/c27-30(28,24-15-29-12-16-4-2-1-3-5-16)26-11-10-25(13-20(26)7-8-20)19-17-6-9-21-18(17)22-14-23-19/h1-6,9,14,24H,7-8,10-13,15H2,(H,21,22,23)
InChIKeyZSSAVKLVAYIPNY-UHFFFAOYSA-N
MW428.52 g/mol
LogP1.62
Rot. Bonds7

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

N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (PubChem CID 123464932) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

Molecular Properties

Compound NameN-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
PubChem CID123464932
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC NameN-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESO=S(=O)(NCOCc1ccccc1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C20H24N6O3S/c27-30(28,24-15-29-12-16-4-2-1-3-5-16)26-11-10-25(13-20(26)7-8-20)19-17-6-9-21-18(17)22-14-23-19/h1-6,9,14,24H,7-8,10-13,15H2,(H,21,22,23)
InChIKeyZSSAVKLVAYIPNY-UHFFFAOYSA-N
XLogP1.62
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The IUPAC name of N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (CID 123464932) is N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.
What is the SMILES notation for N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The canonical SMILES for N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is O=S(=O)(NCOCc1ccccc1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The InChIKey is ZSSAVKLVAYIPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c27-30(28,24-15-29-12-16-4-2-1-3-5-16)26-11-10-25(13-20(26)7-8-20)19-17-6-9-21-18(17)22-14-23-19/h1-6,9,14,24H,7-8,10-13,15H2,(H,21,22,23).
What are the key properties of N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide has a molecular weight of 428.52 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is sourced from PubChem (CID 123464932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).