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

C24H26N6O2S — CID 118665005

IUPAC4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
SMILESC[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)cc4)cnn3c2)cc1
InChIInChI=1S/C24H26N6O2S/c1-16-11-26-12-17(2)30(16)21-7-3-18(4-8-21)20-13-27-24-23(14-28-29(24)15-20)19-5-9-22(10-6-19)33(25,31)32/h3-10,13-17,26H,11-12H2,1-2H3,(H2,25,31,32)/t16-,17+
InChIKeyYCMPEGRITDVDSU-CALCHBBNSA-N
MW462.58 g/mol
LogP2.90
Rot. Bonds4

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

4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide (PubChem CID 118665005) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
PubChem CID118665005
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
SMILESC[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)cc4)cnn3c2)cc1
InChIInChI=1S/C24H26N6O2S/c1-16-11-26-12-17(2)30(16)21-7-3-18(4-8-21)20-13-27-24-23(14-28-29(24)15-20)19-5-9-22(10-6-19)33(25,31)32/h3-10,13-17,26H,11-12H2,1-2H3,(H2,25,31,32)/t16-,17+
InChIKeyYCMPEGRITDVDSU-CALCHBBNSA-N
XLogP2.90
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Cep-33779
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CID 49838138
4-[5-(trans-4-Aminocyclohexylamino)-3-isopropylpyrazolo[1,5-A]pyrimidin-7-ylamino]-N,N-dimethylbenzenesulfonamide
CID 5287990
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
2-[4-(N-(3-Dimethylaminopropyl)sulphamoyl)anilino]-
CID 5288595
Imidazo[1,2-b]pyridazine deriv. 2b
CID 6539038
4-({5-[(4-aminocyclohexyl)amino]-3-cyanopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 9825189
3-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10180652
4-({5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645566
4-[(5-{[4-(ethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645568
4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645569

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]benzenesulfonamide?
The IUPAC name of 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide (CID 118665005) is 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide is C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)cc4)cnn3c2)cc1.
What is the InChIKey of 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The InChIKey is YCMPEGRITDVDSU-CALCHBBNSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-16-11-26-12-17(2)30(16)21-7-3-18(4-8-21)20-13-27-24-23(14-28-29(24)15-20)19-5-9-22(10-6-19)33(25,31)32/h3-10,13-17,26H,11-12H2,1-2H3,(H2,25,31,32)/t16-,17+.
What are the key properties of 4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide has a molecular weight of 462.58 g/mol, XLogP of 2.90, 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]benzenesulfonamide is sourced from PubChem (CID 118665005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).