N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide

C25H30N6O4S — CID 56644356

IUPACN-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2ncnc3[nH]ccc23)CC2(CC2)C1
InChIInChI=1S/C25H30N6O4S/c32-24(18-3-5-20(6-4-18)36(33,34)29-14-19-2-1-13-35-19)31-12-11-30(15-25(16-31)8-9-25)23-21-7-10-26-22(21)27-17-28-23/h3-7,10,17,19,29H,1-2,8-9,11-16H2,(H,26,27,28)
InChIKeyCECSENOLXXYCEI-UHFFFAOYSA-N
MW510.62 g/mol
LogP2.16
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide

N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide (PubChem CID 56644356) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide
PubChem CID56644356
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC NameN-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2ncnc3[nH]ccc23)CC2(CC2)C1
InChIInChI=1S/C25H30N6O4S/c32-24(18-3-5-20(6-4-18)36(33,34)29-14-19-2-1-13-35-19)31-12-11-30(15-25(16-31)8-9-25)23-21-7-10-26-22(21)27-17-28-23/h3-7,10,17,19,29H,1-2,8-9,11-16H2,(H,26,27,28)
InChIKeyCECSENOLXXYCEI-UHFFFAOYSA-N
XLogP2.16
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide with MolForge

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Related Compounds

N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide
CID 66653949
1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341313
pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
CID 56645397
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2948676
2-(5-methyl-1,2-oxazol-3-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]ethanone
CID 66653557
4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55347391
N-(furan-2-ylmethyl)-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide
CID 66888562
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119517490
4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 100740605
(3-methyl-1,2-thiazol-5-yl)-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
CID 66653846
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
CID 66654547
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide (CID 56644356) is N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide is O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2ncnc3[nH]ccc23)CC2(CC2)C1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide?
The InChIKey is CECSENOLXXYCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c32-24(18-3-5-20(6-4-18)36(33,34)29-14-19-2-1-13-35-19)31-12-11-30(15-25(16-31)8-9-25)23-21-7-10-26-22(21)27-17-28-23/h3-7,10,17,19,29H,1-2,8-9,11-16H2,(H,26,27,28).
What are the key properties of N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide?
N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide has a molecular weight of 510.62 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide is sourced from PubChem (CID 56644356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).