N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C21H21FN8O2S — CID 25122890

IUPACN-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2cnn3C2CCN(c3ncccn3)CC2)c(F)c1
InChIInChI=1S/C21H21FN8O2S/c1-33(31,32)15-3-4-18(17(22)11-15)28-19-16-12-27-30(20(16)26-13-25-19)14-5-9-29(10-6-14)21-23-7-2-8-24-21/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,25,26,28)
InChIKeyIVXDDALBRBXHRJ-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.74
Rot. Bonds5

About N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25122890) has the molecular formula C21H21FN8O2S and a molecular weight of 468.52 g/mol. Its IUPAC name is N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25122890
Molecular FormulaC21H21FN8O2S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC NameN-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2cnn3C2CCN(c3ncccn3)CC2)c(F)c1
InChIInChI=1S/C21H21FN8O2S/c1-33(31,32)15-3-4-18(17(22)11-15)28-19-16-12-27-30(20(16)26-13-25-19)14-5-9-29(10-6-14)21-23-7-2-8-24-21/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,25,26,28)
InChIKeyIVXDDALBRBXHRJ-UHFFFAOYSA-N
XLogP2.74
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Cep-33779
CID 57336812
4-[1-(2-Fluoro-4-methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 53630410
Imidazo[1,2-b]pyridazine deriv. 2b
CID 6539038
2-[4-(N-(3-Dimethylaminopropyl)sulphamoyl)anilino]-
CID 5288595
4-({5-[(4-aminocyclohexyl)amino]-3-cyanopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 9825189
5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 11284129
5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
CID 11488074
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
Triazolo[1,5-a]pyrimidine 16
CID 23645580
Pyrrolopyrimidine 20
CID 23646632
N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide
CID 53308640
Pyrrolopyrimidine 32
CID 23646644

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 25122890) is N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2ncnc3c2cnn3C2CCN(c3ncccn3)CC2)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IVXDDALBRBXHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2S/c1-33(31,32)15-3-4-18(17(22)11-15)28-19-16-12-27-30(20(16)26-13-25-19)14-5-9-29(10-6-14)21-23-7-2-8-24-21/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,25,26,28).
What are the key properties of N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 468.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylsulfonylphenyl)-1-(1-pyrimidin-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25122890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).