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

C26H28N6O2S — CID 57411536

IUPACN,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESO=S(=O)(N(Cc1ccccc1)Cc1ccccc1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C26H28N6O2S/c33-35(34,31(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22)32-16-15-30(19-26(32)12-13-26)25-23-11-14-27-24(23)28-20-29-25/h1-11,14,20H,12-13,15-19H2,(H,27,28,29)
InChIKeySIYUZCGZDKSFNK-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.56
Rot. Bonds7

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

N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (PubChem CID 57411536) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
PubChem CID57411536
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC NameN,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESO=S(=O)(N(Cc1ccccc1)Cc1ccccc1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C26H28N6O2S/c33-35(34,31(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22)32-16-15-30(19-26(32)12-13-26)25-23-11-14-27-24(23)28-20-29-25/h1-11,14,20H,12-13,15-19H2,(H,27,28,29)
InChIKeySIYUZCGZDKSFNK-UHFFFAOYSA-N
XLogP3.56
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The IUPAC name of N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (CID 57411536) is N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.
What is the SMILES notation for N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The canonical SMILES for N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is O=S(=O)(N(Cc1ccccc1)Cc1ccccc1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The InChIKey is SIYUZCGZDKSFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c33-35(34,31(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22)32-16-15-30(19-26(32)12-13-26)25-23-11-14-27-24(23)28-20-29-25/h1-11,14,20H,12-13,15-19H2,(H,27,28,29).
What are the key properties of N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide has a molecular weight of 488.62 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is sourced from PubChem (CID 57411536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).