N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide

C24H18Cl2N6O2S — CID 90421570

IUPACN-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ncc3c(NCc4ccccc4)n[nH]c3n2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H18Cl2N6O2S/c25-17-8-11-20(26)21(12-17)35(33,34)32-18-9-6-16(7-10-18)22-28-14-19-23(30-31-24(19)29-22)27-13-15-4-2-1-3-5-15/h1-12,14,32H,13H2,(H2,27,28,29,30,31)
InChIKeyFLURQXWZEVRJME-UHFFFAOYSA-N
MW525.42 g/mol
LogP5.74
Rot. Bonds7

About N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide

N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 90421570) has the molecular formula C24H18Cl2N6O2S and a molecular weight of 525.42 g/mol. Its IUPAC name is N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide
PubChem CID90421570
Molecular FormulaC24H18Cl2N6O2S
Molecular Weight525.42 g/mol
Exact Mass524.06
IUPAC NameN-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ncc3c(NCc4ccccc4)n[nH]c3n2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H18Cl2N6O2S/c25-17-8-11-20(26)21(12-17)35(33,34)32-18-9-6-16(7-10-18)22-28-14-19-23(30-31-24(19)29-22)27-13-15-4-2-1-3-5-15/h1-12,14,32H,13H2,(H2,27,28,29,30,31)
InChIKeyFLURQXWZEVRJME-UHFFFAOYSA-N
XLogP5.74
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.42
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide (CID 90421570) is N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide is O=S(=O)(Nc1ccc(-c2ncc3c(NCc4ccccc4)n[nH]c3n2)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide?
The InChIKey is FLURQXWZEVRJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N6O2S/c25-17-8-11-20(26)21(12-17)35(33,34)32-18-9-6-16(7-10-18)22-28-14-19-23(30-31-24(19)29-22)27-13-15-4-2-1-3-5-15/h1-12,14,32H,13H2,(H2,27,28,29,30,31).
What are the key properties of N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide?
N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 525.42 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(benzylamino)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 90421570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).