1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine

C27H31FN8O2S — CID 66963341

IUPAC1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine
SMILESCc1cc(N2CCCC2)nc(C(c2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)C2CCNCC2)n1
InChIInChI=1S/C27H31FN8O2S/c1-17-13-23(35-11-3-4-12-35)34-26(33-17)24(18-7-9-29-10-8-18)25-20-15-32-36(27(20)31-16-30-25)22-6-5-19(14-21(22)28)39(2,37)38/h5-6,13-16,18,24,29H,3-4,7-12H2,1-2H3
InChIKeyWFHHEAIWRIBEDE-UHFFFAOYSA-N
MW550.66 g/mol
LogP3.19
Rot. Bonds6

About 1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine

1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 66963341) has the molecular formula C27H31FN8O2S and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine
PubChem CID66963341
Molecular FormulaC27H31FN8O2S
Molecular Weight550.66 g/mol
Exact Mass550.23
IUPAC Name1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine
SMILESCc1cc(N2CCCC2)nc(C(c2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)C2CCNCC2)n1
InChIInChI=1S/C27H31FN8O2S/c1-17-13-23(35-11-3-4-12-35)34-26(33-17)24(18-7-9-29-10-8-18)25-20-15-32-36(27(20)31-16-30-25)22-6-5-19(14-21(22)28)39(2,37)38/h5-6,13-16,18,24,29H,3-4,7-12H2,1-2H3
InChIKeyWFHHEAIWRIBEDE-UHFFFAOYSA-N
XLogP3.19
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Cep-33779
CID 57336812
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
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[3-(1-methyl-piperidin-4-yl)-phenyl]-amine
CID 57502388
5-Cyclopropyl-N2-(2,6-difluoro-4-(methylsulfonyl)phenyl)-N2-methyl-6-(1-methyl-1H-imidazol-4-yl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 169155658
N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 138105933
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
(6R)-6-methyl-3-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720613
(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720614
N-(4-methylsulfonylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 10172462
1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 10432939
7-cyclohexyl-6-[4-(3-methylsulfonylphenyl)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958116
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224162

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine (CID 66963341) is 1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine is Cc1cc(N2CCCC2)nc(C(c2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)C2CCNCC2)n1.
What is the InChIKey of 1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is WFHHEAIWRIBEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2S/c1-17-13-23(35-11-3-4-12-35)34-26(33-17)24(18-7-9-29-10-8-18)25-20-15-32-36(27(20)31-16-30-25)22-6-5-19(14-21(22)28)39(2,37)38/h5-6,13-16,18,24,29H,3-4,7-12H2,1-2H3.
What are the key properties of 1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine?
1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 550.66 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 66963341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).