5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide

C28H28N6O2S — CID 118665049

IUPAC5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESC[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5c(S(N)(=O)=O)cccc45)cnn3c2)cc1
InChIInChI=1S/C28H28N6O2S/c1-18-13-30-14-19(2)34(18)22-11-9-20(10-12-22)21-15-31-28-26(16-32-33(28)17-21)24-5-3-7-25-23(24)6-4-8-27(25)37(29,35)36/h3-12,15-19,30H,13-14H2,1-2H3,(H2,29,35,36)/t18-,19+
InChIKeyBKJSJLXWFRXVNO-KDURUIRLSA-N
MW512.64 g/mol
LogP4.05
Rot. Bonds4

About 5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide

5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (PubChem CID 118665049) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
PubChem CID118665049
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESC[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5c(S(N)(=O)=O)cccc45)cnn3c2)cc1
InChIInChI=1S/C28H28N6O2S/c1-18-13-30-14-19(2)34(18)22-11-9-20(10-12-22)21-15-31-28-26(16-32-33(28)17-21)24-5-3-7-25-23(24)6-4-8-27(25)37(29,35)36/h3-12,15-19,30H,13-14H2,1-2H3,(H2,29,35,36)/t18-,19+
InChIKeyBKJSJLXWFRXVNO-KDURUIRLSA-N
XLogP4.05
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The IUPAC name of 5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (CID 118665049) is 5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.
What is the SMILES notation for 5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The canonical SMILES for 5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5c(S(N)(=O)=O)cccc45)cnn3c2)cc1.
What is the InChIKey of 5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The InChIKey is BKJSJLXWFRXVNO-KDURUIRLSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-18-13-30-14-19(2)34(18)22-11-9-20(10-12-22)21-15-31-28-26(16-32-33(28)17-21)24-5-3-7-25-23(24)6-4-8-27(25)37(29,35)36/h3-12,15-19,30H,13-14H2,1-2H3,(H2,29,35,36)/t18-,19+.
What are the key properties of 5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide has a molecular weight of 512.64 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 118665049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).