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

C21H23N7O2S — CID 118649772

IUPACN-[(2-cyanophenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESCN(Cc1ccccc1C#N)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C21H23N7O2S/c1-26(13-17-5-3-2-4-16(17)12-22)31(29,30)28-11-10-27(14-21(28)7-8-21)20-18-6-9-23-19(18)24-15-25-20/h2-6,9,15H,7-8,10-11,13-14H2,1H3,(H,23,24,25)
InChIKeyRAFNKNDYDNGOAD-UHFFFAOYSA-N
MW437.53 g/mol
LogP1.86
Rot. Bonds5

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

N-[(2-cyanophenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (PubChem CID 118649772) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[(2-cyanophenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

Molecular Properties

Compound NameN-[(2-cyanophenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
PubChem CID118649772
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC NameN-[(2-cyanophenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESCN(Cc1ccccc1C#N)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C21H23N7O2S/c1-26(13-17-5-3-2-4-16(17)12-22)31(29,30)28-11-10-27(14-21(28)7-8-21)20-18-6-9-23-19(18)24-15-25-20/h2-6,9,15H,7-8,10-11,13-14H2,1H3,(H,23,24,25)
InChIKeyRAFNKNDYDNGOAD-UHFFFAOYSA-N
XLogP1.86
TPSA109.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyanophenyl)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-[(2-cyanophenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (CID 118649772) is N-[(2-cyanophenyl)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-[(2-cyanophenyl)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-[(2-cyanophenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is CN(Cc1ccccc1C#N)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of N-[(2-cyanophenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The InChIKey is RAFNKNDYDNGOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-26(13-17-5-3-2-4-16(17)12-22)31(29,30)28-11-10-27(14-21(28)7-8-21)20-18-6-9-23-19(18)24-15-25-20/h2-6,9,15H,7-8,10-11,13-14H2,1H3,(H,23,24,25).
What are the key properties of N-[(2-cyanophenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
N-[(2-cyanophenyl)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 437.53 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyanophenyl)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 118649772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).