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

C29H30N6O2S — CID 118664739

IUPAC4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)c2ccccc12
InChIInChI=1S/C29H30N6O2S/c1-19-14-31-15-20(2)35(19)23-10-8-21(9-11-23)22-16-32-29-27(17-33-34(29)18-22)25-12-13-28(38(36,37)30-3)26-7-5-4-6-24(25)26/h4-13,16-20,30-31H,14-15H2,1-3H3/t19-,20+
InChIKeyUMIZLAZHGLQRAL-BGYRXZFFSA-N
MW526.67 g/mol
LogP4.31
Rot. Bonds5

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

4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide (PubChem CID 118664739) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is 4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide.

Molecular Properties

Compound Name4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide
PubChem CID118664739
Molecular FormulaC29H30N6O2S
Molecular Weight526.67 g/mol
Exact Mass526.22
IUPAC Name4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)c2ccccc12
InChIInChI=1S/C29H30N6O2S/c1-19-14-31-15-20(2)35(19)23-10-8-21(9-11-23)22-16-32-29-27(17-33-34(29)18-22)25-12-13-28(38(36,37)30-3)26-7-5-4-6-24(25)26/h4-13,16-20,30-31H,14-15H2,1-3H3/t19-,20+
InChIKeyUMIZLAZHGLQRAL-BGYRXZFFSA-N
XLogP4.31
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide?
The IUPAC name of 4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide (CID 118664739) is 4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide.
What is the SMILES notation for 4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide?
The canonical SMILES for 4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide is CNS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)c2ccccc12.
What is the InChIKey of 4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide?
The InChIKey is UMIZLAZHGLQRAL-BGYRXZFFSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-19-14-31-15-20(2)35(19)23-10-8-21(9-11-23)22-16-32-29-27(17-33-34(29)18-22)25-12-13-28(38(36,37)30-3)26-7-5-4-6-24(25)26/h4-13,16-20,30-31H,14-15H2,1-3H3/t19-,20+.
What are the key properties of 4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide?
4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide has a molecular weight of 526.67 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylnaphthalene-1-sulfonamide is sourced from PubChem (CID 118664739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).