N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide

C27H26N6O2S — CID 59380314

IUPACN-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3ccn4ncc(-c5cccc(N(C)C)c5)c4n3)cc2)cc1
InChIInChI=1S/C27H26N6O2S/c1-19-7-13-24(14-8-19)36(34,35)31-22-11-9-21(10-12-22)29-26-15-16-33-27(30-26)25(18-28-33)20-5-4-6-23(17-20)32(2)3/h4-18,31H,1-3H3,(H,29,30)
InChIKeyXLJHAFRNHVCYOA-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.32
Rot. Bonds7

About N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide

N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide (PubChem CID 59380314) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
PubChem CID59380314
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC NameN-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3ccn4ncc(-c5cccc(N(C)C)c5)c4n3)cc2)cc1
InChIInChI=1S/C27H26N6O2S/c1-19-7-13-24(14-8-19)36(34,35)31-22-11-9-21(10-12-22)29-26-15-16-33-27(30-26)25(18-28-33)20-5-4-6-23(17-20)32(2)3/h4-18,31H,1-3H3,(H,29,30)
InChIKeyXLJHAFRNHVCYOA-UHFFFAOYSA-N
XLogP5.32
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide (CID 59380314) is N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ccn4ncc(-c5cccc(N(C)C)c5)c4n3)cc2)cc1.
What is the InChIKey of N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is XLJHAFRNHVCYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-19-7-13-24(14-8-19)36(34,35)31-22-11-9-21(10-12-22)29-26-15-16-33-27(30-26)25(18-28-33)20-5-4-6-23(17-20)32(2)3/h4-18,31H,1-3H3,(H,29,30).
What are the key properties of N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide?
N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 498.61 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 59380314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).