acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide

C26H31N7O6S — CID 86590019

IUPACacetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide
SMILESCC(=O)O.CC(=O)O.Nc1ncnc2c(C3CCNCC3)nn(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12
InChIInChI=1S/C22H23N7O2S.2C2H4O2/c23-22-21-20(25-14-26-22)19(15-10-12-24-13-11-15)27-29(21)17-8-6-16(7-9-17)28-32(30,31)18-4-2-1-3-5-18;2*1-2(3)4/h1-9,14-15,24,28H,10-13H2,(H2,23,25,26);2*1H3,(H,3,4)
InChIKeyVPYLPOSSLYRXLG-UHFFFAOYSA-N
MW569.64 g/mol
LogP2.85
Rot. Bonds5

About acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide

acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide (PubChem CID 86590019) has the molecular formula C26H31N7O6S and a molecular weight of 569.64 g/mol. Its IUPAC name is acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Nameacetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide
PubChem CID86590019
Molecular FormulaC26H31N7O6S
Molecular Weight569.64 g/mol
Exact Mass569.21
IUPAC Nameacetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide
SMILESCC(=O)O.CC(=O)O.Nc1ncnc2c(C3CCNCC3)nn(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12
InChIInChI=1S/C22H23N7O2S.2C2H4O2/c23-22-21-20(25-14-26-22)19(15-10-12-24-13-11-15)27-29(21)17-8-6-16(7-9-17)28-32(30,31)18-4-2-1-3-5-18;2*1-2(3)4/h1-9,14-15,24,28H,10-13H2,(H2,23,25,26);2*1H3,(H,3,4)
InChIKeyVPYLPOSSLYRXLG-UHFFFAOYSA-N
XLogP2.85
TPSA202.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[2-[4-(benzenesulfonamido)phenyl]-5-methylpyrazol-3-yl]acetamide
CID 43069485
5-phenyl-7-piperidin-4-ylpyrrolo[3,2-d]pyrimidin-4-amine
CID 54533959
ethane;3-methyl-1-phenylpyrazolo[4,5-d]pyrimidin-7-amine
CID 145011169
N-phenyl-4-(2,2,6,6-tetradeuteriopiperazin-1-yl)benzenesulfonamide
CID 135315096
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide
CID 66556925
4-(benzenesulfonamido)-N-cyclooctylbenzamide
CID 24635133
3,5-dimethyl-N-[4-(methylsulfamoyl)phenyl]-1-phenylpyrazole-4-sulfonamide
CID 22203263
4-(4-ethyl-1,5-diphenylpyrazol-3-yl)piperidine
CID 177339507
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167439414
N-[4-(4-fluorobenzoyl)phenyl]benzenesulfonamide
CID 21205051
N-[5-(benzenesulfonamido)-2-pyridinyl]acetamide
CID 71056015

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide (CID 86590019) is acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide is CC(=O)O.CC(=O)O.Nc1ncnc2c(C3CCNCC3)nn(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12.
What is the InChIKey of acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide?
The InChIKey is VPYLPOSSLYRXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S.2C2H4O2/c23-22-21-20(25-14-26-22)19(15-10-12-24-13-11-15)27-29(21)17-8-6-16(7-9-17)28-32(30,31)18-4-2-1-3-5-18;2*1-2(3)4/h1-9,14-15,24,28H,10-13H2,(H2,23,25,26);2*1H3,(H,3,4).
What are the key properties of acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide?
acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide has a molecular weight of 569.64 g/mol, XLogP of 2.85, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[4-(7-amino-3-piperidin-4-ylpyrazolo[4,5-d]pyrimidin-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 86590019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).