2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile

C90H103F2N37O7S3 — CID 159186125

IUPAC2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ncc34)cn2)C1.CCS(=O)(=O)N1CCC(N2CCC(CC#N)(n3cc(-c4ncnc5[nH]ncc45)cn3)CC2)CC1.Cc1nccc(C(=O)N2CCC(N3CCC(CC#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)CC3)CC2)c1F.Cc1nccc(S(=O)(=O)N2CCC(N3CCC(CC#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)CC3)CC2)c1F
InChIInChI=1S/C27H29FN10O.C26H29FN10O2S.C22H29N9O2S.C15H16N8O2S/c1-18-23(28)21(2-9-30-18)26(39)37-10-3-20(4-11-37)36-12-6-27(5-8-29,7-13-36)38-16-19(14-34-38)24-22-15-33-35-25(22)32-17-31-24;1-18-23(27)22(2-9-29-18)40(38,39)36-10-3-20(4-11-36)35-12-6-26(5-8-28,7-13-35)37-16-19(14-33-37)24-21-15-32-34-25(21)31-17-30-24;1-2-34(32,33)30-9-3-18(4-10-30)29-11-6-22(5-8-23,7-12-29)31-15-17(13-27-31)20-19-14-26-28-21(19)25-16-24-20;1-2-26(24,25)22-8-15(9-22,3-4-16)23-7-11(5-20-23)13-12-6-19-21-14(12)18-10-17-13/h2,9,14-17,20H,3-7,10-13H2,1H3,(H,31,32,33,35);2,9,14-17,20H,3-7,10-13H2,1H3,(H,30,31,32,34);13-16,18H,2-7,9-12H2,1H3,(H,24,25,26,28);5-7,10H,2-3,8-9H2,1H3,(H,17,18,19,21)
InChIKeyKNMXJNWWMWVSNQ-UHFFFAOYSA-N
MW1949.26 g/mol
LogP7.91
Rot. Bonds22

About 2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile

2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile (PubChem CID 159186125) has the molecular formula C90H103F2N37O7S3 and a molecular weight of 1949.26 g/mol. Its IUPAC name is 2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
PubChem CID159186125
Molecular FormulaC90H103F2N37O7S3
Molecular Weight1949.26 g/mol
Exact Mass1947.80
IUPAC Name2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ncc34)cn2)C1.CCS(=O)(=O)N1CCC(N2CCC(CC#N)(n3cc(-c4ncnc5[nH]ncc45)cn3)CC2)CC1.Cc1nccc(C(=O)N2CCC(N3CCC(CC#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)CC3)CC2)c1F.Cc1nccc(S(=O)(=O)N2CCC(N3CCC(CC#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)CC3)CC2)c1F
InChIInChI=1S/C27H29FN10O.C26H29FN10O2S.C22H29N9O2S.C15H16N8O2S/c1-18-23(28)21(2-9-30-18)26(39)37-10-3-20(4-11-37)36-12-6-27(5-8-29,7-13-36)38-16-19(14-34-38)24-22-15-33-35-25(22)32-17-31-24;1-18-23(27)22(2-9-29-18)40(38,39)36-10-3-20(4-11-36)35-12-6-26(5-8-28,7-13-35)37-16-19(14-33-37)24-21-15-32-34-25(21)31-17-30-24;1-2-34(32,33)30-9-3-18(4-10-30)29-11-6-22(5-8-23,7-12-29)31-15-17(13-27-31)20-19-14-26-28-21(19)25-16-24-20;1-2-26(24,25)22-8-15(9-22,3-4-16)23-7-11(5-20-23)13-12-6-19-21-14(12)18-10-17-13/h2,9,14-17,20H,3-7,10-13H2,1H3,(H,31,32,33,35);2,9,14-17,20H,3-7,10-13H2,1H3,(H,30,31,32,34);13-16,18H,2-7,9-12H2,1H3,(H,24,25,26,28);5-7,10H,2-3,8-9H2,1H3,(H,17,18,19,21)
InChIKeyKNMXJNWWMWVSNQ-UHFFFAOYSA-N
XLogP7.91
TPSA552.23 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds22
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001949.26
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Analyze 2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 87396531
2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile
CID 157177542
2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]sulfonyl]piperidin-4-yl]-3-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 162079785
2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 158293080
2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile
CID 157339151
2-[1-(benzenesulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-butylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 157467934
2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 158293078
cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-lambda6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one
CID 159095442
4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone
CID 159693512
2-[1-benzoyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-tert-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(2-methylpropylsulfonyl)azetidin-3-yl]acetonitrile
CID 160372145
2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propanoyl-3-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 160380869
2-[1-(benzenesulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 161156334

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile (CID 159186125) is 2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ncc34)cn2)C1.CCS(=O)(=O)N1CCC(N2CCC(CC#N)(n3cc(-c4ncnc5[nH]ncc45)cn3)CC2)CC1.Cc1nccc(C(=O)N2CCC(N3CCC(CC#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)CC3)CC2)c1F.Cc1nccc(S(=O)(=O)N2CCC(N3CCC(CC#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)CC3)CC2)c1F.
What is the InChIKey of 2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile?
The InChIKey is KNMXJNWWMWVSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN10O.C26H29FN10O2S.C22H29N9O2S.C15H16N8O2S/c1-18-23(28)21(2-9-30-18)26(39)37-10-3-20(4-11-37)36-12-6-27(5-8-29,7-13-36)38-16-19(14-34-38)24-22-15-33-35-25(22)32-17-31-24;1-18-23(27)22(2-9-29-18)40(38,39)36-10-3-20(4-11-36)35-12-6-26(5-8-28,7-13-35)37-16-19(14-33-37)24-21-15-32-34-25(21)31-17-30-24;1-2-34(32,33)30-9-3-18(4-10-30)29-11-6-22(5-8-23,7-12-29)31-15-17(13-27-31)20-19-14-26-28-21(19)25-16-24-20;1-2-26(24,25)22-8-15(9-22,3-4-16)23-7-11(5-20-23)13-12-6-19-21-14(12)18-10-17-13/h2,9,14-17,20H,3-7,10-13H2,1H3,(H,31,32,33,35);2,9,14-17,20H,3-7,10-13H2,1H3,(H,30,31,32,34);13-16,18H,2-7,9-12H2,1H3,(H,24,25,26,28);5-7,10H,2-3,8-9H2,1H3,(H,17,18,19,21).
What are the key properties of 2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile?
2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile has a molecular weight of 1949.26 g/mol, XLogP of 7.91, 22 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 159186125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).