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

C24H27N7O2S — CID 118664606

IUPAC2-amino-4-[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)c(N)c4)cnn3c2)cc1
InChIInChI=1S/C24H27N7O2S/c1-15-10-27-11-16(2)31(15)20-6-3-17(4-7-20)19-12-28-24-21(13-29-30(24)14-19)18-5-8-23(22(25)9-18)34(26,32)33/h3-9,12-16,27H,10-11,25H2,1-2H3,(H2,26,32,33)/t15-,16+
InChIKeyLWQXFEYRVFFWHU-IYBDPMFKSA-N
MW477.59 g/mol
LogP2.48
Rot. Bonds4

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

2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide (PubChem CID 118664606) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
PubChem CID118664606
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC Name2-amino-4-[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)c(N)c4)cnn3c2)cc1
InChIInChI=1S/C24H27N7O2S/c1-15-10-27-11-16(2)31(15)20-6-3-17(4-7-20)19-12-28-24-21(13-29-30(24)14-19)18-5-8-23(22(25)9-18)34(26,32)33/h3-9,12-16,27H,10-11,25H2,1-2H3,(H2,26,32,33)/t15-,16+
InChIKeyLWQXFEYRVFFWHU-IYBDPMFKSA-N
XLogP2.48
TPSA131.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide (CID 118664606) is 2-amino-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 2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-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)c(N)c4)cnn3c2)cc1.
What is the InChIKey of 2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The InChIKey is LWQXFEYRVFFWHU-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-15-10-27-11-16(2)31(15)20-6-3-17(4-7-20)19-12-28-24-21(13-29-30(24)14-19)18-5-8-23(22(25)9-18)34(26,32)33/h3-9,12-16,27H,10-11,25H2,1-2H3,(H2,26,32,33)/t15-,16+.
What are the key properties of 2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide has a molecular weight of 477.59 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 118664606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).