N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol

C188H211F15N50O11 — CID 161249012

IUPACN-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol
SMILESCc1ccc(C(F)(F)CO[C@@H]2C[C@@H](Nc3ncnc4[nH]ncc34)C[C@@H]2F)cc1.Cc1ccc(C(F)(F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)[C@@H]2F)cc1.Cc1ccc(C(F)(F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)[C@H]2F)cc1.Cc1ccc(CCO[C@@H]2C[C@@H](Nc3ncnc4[nH]ncc34)C[C@@H]2F)cc1.Cc1ccc(CCO[C@@H]2C[C@@H](Nc3ncnc4[nH]ncc34)C[C@H]2F)cc1.Cc1ccc([C@@H](F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1.Cc1ccc([C@H](F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1.Cc1ccc([C@H](O)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1.F[C@@H](CO[C@H]1CC[C@H](Nc2ncnc3[nH]ncc23)C1)c1ccccc1.F[C@H](CO[C@H]1CC[C@H](Nc2ncnc3[nH]ncc23)C1)c1ccccc1
InChIInChI=1S/3C19H20F3N5O.4C19H22FN5O.C19H23N5O2.2C18H20FN5O/c1-11-2-4-12(5-3-11)19(21,22)9-28-16-7-13(6-15(16)20)26-17-14-8-25-27-18(14)24-10-23-17;2*1-11-2-4-12(5-3-11)19(21,22)9-28-15-7-6-14(16(15)20)26-17-13-8-25-27-18(13)24-10-23-17;2*1-12-2-4-13(5-3-12)17(20)10-26-15-7-6-14(8-15)24-18-16-9-23-25-19(16)22-11-21-18;2*1-12-2-4-13(5-3-12)6-7-26-17-9-14(8-16(17)20)24-18-15-10-23-25-19(15)22-11-21-18;1-12-2-4-13(5-3-12)17(25)10-26-15-7-6-14(8-15)23-18-16-9-22-24-19(16)21-11-20-18;2*19-16(12-4-2-1-3-5-12)10-25-14-7-6-13(8-14)23-17-15-9-22-24-18(15)21-11-20-17/h2-5,8,10,13,15-16H,6-7,9H2,1H3,(H2,23,24,25,26,27);2*2-5,8,10,14-16H,6-7,9H2,1H3,(H2,23,24,25,26,27);2*2-5,9,11,14-15,17H,6-8,10H2,1H3,(H2,21,22,23,24,25);2*2-5,10-11,14,16-17H,6-9H2,1H3,(H2,21,22,23,24,25);2-5,9,11,14-15,17,25H,6-8,10H2,1H3,(H2,20,21,22,23,24);2*1-5,9,11,13-14,16H,6-8,10H2,(H2,20,21,22,23,24)/t13-,15-,16+;14-,15-,16+;14-,15-,16-;14-,15-,17+;14-,15-,17-;14-,16+,17+;14-,16-,17+;14-,15-,17+;13-,14-,16+;13-,14-,16-/m0000000000/s1
InChIKeyVBADFIMYWACMGU-HJPJOSCYSA-N
MW3632.06 g/mol
LogP34.67
Rot. Bonds60

About N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol

N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol (PubChem CID 161249012) has the molecular formula C188H211F15N50O11 and a molecular weight of 3632.06 g/mol. Its IUPAC name is N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol.

Molecular Properties

Compound NameN-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol
PubChem CID161249012
Molecular FormulaC188H211F15N50O11
Molecular Weight3632.06 g/mol
Exact Mass3629.72
IUPAC NameN-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol
SMILESCc1ccc(C(F)(F)CO[C@@H]2C[C@@H](Nc3ncnc4[nH]ncc34)C[C@@H]2F)cc1.Cc1ccc(C(F)(F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)[C@@H]2F)cc1.Cc1ccc(C(F)(F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)[C@H]2F)cc1.Cc1ccc(CCO[C@@H]2C[C@@H](Nc3ncnc4[nH]ncc34)C[C@@H]2F)cc1.Cc1ccc(CCO[C@@H]2C[C@@H](Nc3ncnc4[nH]ncc34)C[C@H]2F)cc1.Cc1ccc([C@@H](F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1.Cc1ccc([C@H](F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1.Cc1ccc([C@H](O)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1.F[C@@H](CO[C@H]1CC[C@H](Nc2ncnc3[nH]ncc23)C1)c1ccccc1.F[C@H](CO[C@H]1CC[C@H](Nc2ncnc3[nH]ncc23)C1)c1ccccc1
InChIInChI=1S/3C19H20F3N5O.4C19H22FN5O.C19H23N5O2.2C18H20FN5O/c1-11-2-4-12(5-3-11)19(21,22)9-28-16-7-13(6-15(16)20)26-17-14-8-25-27-18(14)24-10-23-17;2*1-11-2-4-12(5-3-11)19(21,22)9-28-15-7-6-14(16(15)20)26-17-13-8-25-27-18(13)24-10-23-17;2*1-12-2-4-13(5-3-12)17(20)10-26-15-7-6-14(8-15)24-18-16-9-23-25-19(16)22-11-21-18;2*1-12-2-4-13(5-3-12)6-7-26-17-9-14(8-16(17)20)24-18-15-10-23-25-19(15)22-11-21-18;1-12-2-4-13(5-3-12)17(25)10-26-15-7-6-14(8-15)23-18-16-9-22-24-19(16)21-11-20-18;2*19-16(12-4-2-1-3-5-12)10-25-14-7-6-13(8-14)23-17-15-9-22-24-18(15)21-11-20-17/h2-5,8,10,13,15-16H,6-7,9H2,1H3,(H2,23,24,25,26,27);2*2-5,8,10,14-16H,6-7,9H2,1H3,(H2,23,24,25,26,27);2*2-5,9,11,14-15,17H,6-8,10H2,1H3,(H2,21,22,23,24,25);2*2-5,10-11,14,16-17H,6-9H2,1H3,(H2,21,22,23,24,25);2-5,9,11,14-15,17,25H,6-8,10H2,1H3,(H2,20,21,22,23,24);2*1-5,9,11,13-14,16H,6-8,10H2,(H2,20,21,22,23,24)/t13-,15-,16+;14-,15-,16+;14-,15-,16-;14-,15-,17+;14-,15-,17-;14-,16+,17+;14-,16-,17+;14-,15-,17+;13-,14-,16+;13-,14-,16-/m0000000000/s1
InChIKeyVBADFIMYWACMGU-HJPJOSCYSA-N
XLogP34.67
TPSA777.43 Ų
H-Bond Donors21
H-Bond Acceptors51
Rotatable Bonds60
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003632.06
LogP ≤ 534.67
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1051

Analyze N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol?
The IUPAC name of N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol (CID 161249012) is N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol.
What is the SMILES notation for N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol?
The canonical SMILES for N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol is Cc1ccc(C(F)(F)CO[C@@H]2C[C@@H](Nc3ncnc4[nH]ncc34)C[C@@H]2F)cc1.Cc1ccc(C(F)(F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)[C@@H]2F)cc1.Cc1ccc(C(F)(F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)[C@H]2F)cc1.Cc1ccc(CCO[C@@H]2C[C@@H](Nc3ncnc4[nH]ncc34)C[C@@H]2F)cc1.Cc1ccc(CCO[C@@H]2C[C@@H](Nc3ncnc4[nH]ncc34)C[C@H]2F)cc1.Cc1ccc([C@@H](F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1.Cc1ccc([C@H](F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1.Cc1ccc([C@H](O)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1.F[C@@H](CO[C@H]1CC[C@H](Nc2ncnc3[nH]ncc23)C1)c1ccccc1.F[C@H](CO[C@H]1CC[C@H](Nc2ncnc3[nH]ncc23)C1)c1ccccc1.
What is the InChIKey of N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol?
The InChIKey is VBADFIMYWACMGU-HJPJOSCYSA-N. The full InChI is InChI=1S/3C19H20F3N5O.4C19H22FN5O.C19H23N5O2.2C18H20FN5O/c1-11-2-4-12(5-3-11)19(21,22)9-28-16-7-13(6-15(16)20)26-17-14-8-25-27-18(14)24-10-23-17;2*1-11-2-4-12(5-3-11)19(21,22)9-28-15-7-6-14(16(15)20)26-17-13-8-25-27-18(13)24-10-23-17;2*1-12-2-4-13(5-3-12)17(20)10-26-15-7-6-14(8-15)24-18-16-9-23-25-19(16)22-11-21-18;2*1-12-2-4-13(5-3-12)6-7-26-17-9-14(8-16(17)20)24-18-15-10-23-25-19(15)22-11-21-18;1-12-2-4-13(5-3-12)17(25)10-26-15-7-6-14(8-15)23-18-16-9-22-24-19(16)21-11-20-18;2*19-16(12-4-2-1-3-5-12)10-25-14-7-6-13(8-14)23-17-15-9-22-24-18(15)21-11-20-17/h2-5,8,10,13,15-16H,6-7,9H2,1H3,(H2,23,24,25,26,27);2*2-5,8,10,14-16H,6-7,9H2,1H3,(H2,23,24,25,26,27);2*2-5,9,11,14-15,17H,6-8,10H2,1H3,(H2,21,22,23,24,25);2*2-5,10-11,14,16-17H,6-9H2,1H3,(H2,21,22,23,24,25);2-5,9,11,14-15,17,25H,6-8,10H2,1H3,(H2,20,21,22,23,24);2*1-5,9,11,13-14,16H,6-8,10H2,(H2,20,21,22,23,24)/t13-,15-,16+;14-,15-,16+;14-,15-,16-;14-,15-,17+;14-,15-,17-;14-,16+,17+;14-,16-,17+;14-,15-,17+;13-,14-,16+;13-,14-,16-/m0000000000/s1.
What are the key properties of N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol?
N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol has a molecular weight of 3632.06 g/mol, XLogP of 34.67, 60 rotatable bonds, 21 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,2R,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-2-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]-4-fluorocyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3R,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1R,3S,4R)-3-fluoro-4-[2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2R)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(1S,3S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;(1S)-1-(4-methylphenyl)-2-[(1S,3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)cyclopentyl]oxyethanol is sourced from PubChem (CID 161249012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).