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

C25H35N7O3S — CID 53388319

IUPACN-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIInChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
InChIKeyXFWNXRYYGPIPLI-UHFFFAOYSA-N
MW513.67 g/mol
LogP3.56
Rot. Bonds8

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

N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide (PubChem CID 53388319) has the molecular formula C25H35N7O3S and a molecular weight of 513.67 g/mol. Its IUPAC name is N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
PubChem CID53388319
Molecular FormulaC25H35N7O3S
Molecular Weight513.67 g/mol
Exact Mass513.25
IUPAC NameN-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIInChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
InChIKeyXFWNXRYYGPIPLI-UHFFFAOYSA-N
XLogP3.56
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-methyl-3-(4-(4-morpholino-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)urea
CID 44232918
Pyrazolo pyrimidine, 14
CID 44233161
Pyrazolo pyrimidine, 16
CID 44233163
Pyrazolo pyrimidine, 17
CID 44233164
N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide
CID 53308640
N-(2-Aminoethyl)-N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide
CID 53308639
N3-(2,6-dimethylphenyl)-1-(2-morpholinoethyl)-N6-phenyl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 16048974
2-(4-{4-[(4-fluorophenyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}piperazin-1-yl)ethanol
CID 16456790
1-{4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl}-3-[2-(dimethylamino)ethyl]urea
CID 25195893
1-{4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl}urea
CID 25197239
3-(4-morpholino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)aniline
CID 44606998
4-(4-Morpholin-4-yl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)aniline
CID 44606999

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The IUPAC name of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide (CID 53388319) is N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The canonical SMILES for N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide is CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1.
What is the InChIKey of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The InChIKey is XFWNXRYYGPIPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29).
What are the key properties of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide has a molecular weight of 513.67 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-morpholin-4-ylethyl)methanesulfonamide is sourced from PubChem (CID 53388319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).