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

C25H28N6O2S — CID 118664598

IUPAC4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)ccc1S(N)(=O)=O
InChIInChI=1S/C25H28N6O2S/c1-16-10-20(6-9-24(16)34(26,32)33)23-14-29-30-15-21(13-28-25(23)30)19-4-7-22(8-5-19)31-17(2)11-27-12-18(31)3/h4-10,13-15,17-18,27H,11-12H2,1-3H3,(H2,26,32,33)/t17-,18+
InChIKeySMMADIZCHSPAOZ-HDICACEKSA-N
MW476.61 g/mol
LogP3.21
Rot. Bonds4

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

4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide (PubChem CID 118664598) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide
PubChem CID118664598
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)ccc1S(N)(=O)=O
InChIInChI=1S/C25H28N6O2S/c1-16-10-20(6-9-24(16)34(26,32)33)23-14-29-30-15-21(13-28-25(23)30)19-4-7-22(8-5-19)31-17(2)11-27-12-18(31)3/h4-10,13-15,17-18,27H,11-12H2,1-3H3,(H2,26,32,33)/t17-,18+
InChIKeySMMADIZCHSPAOZ-HDICACEKSA-N
XLogP3.21
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide (CID 118664598) is 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide is Cc1cc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)ccc1S(N)(=O)=O.
What is the InChIKey of 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide?
The InChIKey is SMMADIZCHSPAOZ-HDICACEKSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-16-10-20(6-9-24(16)34(26,32)33)23-14-29-30-15-21(13-28-25(23)30)19-4-7-22(8-5-19)31-17(2)11-27-12-18(31)3/h4-10,13-15,17-18,27H,11-12H2,1-3H3,(H2,26,32,33)/t17-,18+.
What are the key properties of 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide?
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide has a molecular weight of 476.61 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 118664598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).