N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide

C21H28N6O3S — CID 56672286

IUPACN-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIInChI=1S/C21H28N6O3S/c1-31(29,30)26(12-13-28)18-10-8-17(9-11-18)24-21-22-14-16-15-23-27(20(16)25-21)19-6-4-2-3-5-7-19/h8-11,14-15,19,28H,2-7,12-13H2,1H3,(H,22,24,25)
InChIKeyRIEBONGMTZXFMR-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.22
Rot. Bonds7

About N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide

N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide (PubChem CID 56672286) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide
PubChem CID56672286
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC NameN-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIInChI=1S/C21H28N6O3S/c1-31(29,30)26(12-13-28)18-10-8-17(9-11-18)24-21-22-14-16-15-23-27(20(16)25-21)19-6-4-2-3-5-7-19/h8-11,14-15,19,28H,2-7,12-13H2,1H3,(H,22,24,25)
InChIKeyRIEBONGMTZXFMR-UHFFFAOYSA-N
XLogP3.22
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide with MolForge

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Related Compounds

N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide
CID 53308640
N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 53388319
N-(2-Aminoethyl)-N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide
CID 53308639
(2S)-3-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
CID 15667131
2-(4-{4-[(4-fluorophenyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}piperazin-1-yl)ethanol
CID 16456790
N-[3-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-phenyl]-methanesulfonamide
CID 24905159
N-[4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-phenyl]-methanesulfonamide
CID 24905161
N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 56661576
N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide
CID 56675318
N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide
CID 56678661
1-phenyl-N-(3-propan-2-yloxypropyl)-4-pyrazolo[3,4-d]pyrimidinamine
CID 661080
N-[4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 661098

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide?
The IUPAC name of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide (CID 56672286) is N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide.
What is the SMILES notation for N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide?
The canonical SMILES for N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide is CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1.
What is the InChIKey of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide?
The InChIKey is RIEBONGMTZXFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-31(29,30)26(12-13-28)18-10-8-17(9-11-18)24-21-22-14-16-15-23-27(20(16)25-21)19-6-4-2-3-5-7-19/h8-11,14-15,19,28H,2-7,12-13H2,1H3,(H,22,24,25).
What are the key properties of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide?
N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-hydroxyethyl)methanesulfonamide is sourced from PubChem (CID 56672286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).