4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C193H201F3N30O19S6 — CID 162228655

IUPAC4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCCCS(=O)(=O)Cc1cc(C)c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c2ccccc12.CCCS(=O)(=O)Cc1cccc2c(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@@H](F)C4)n3)c(C)ccc12.CO[C@H]1CNC[C@@H](Nc2nccc(-c3cccnc3Oc3c(C)ccc4c(CS(=O)(=O)Cc5ccccc5)cccc34)n2)C1.Cc1cc(CS(=O)(=O)Cc2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1ccc2c(CS(=O)(=O)Cc3ccc(C(C)F)cc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1ccc2c(CS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(NC2CNCCC2F)n1
InChIInChI=1S/C35H36FN5O3S.C34H35N5O4S.C33H32FN5O3S.C33H33N5O3S.C29H32FN5O3S.C29H33N5O3S/c1-23-10-15-29-27(22-45(42,43)21-25-11-13-26(14-12-25)24(2)36)6-3-8-30(29)33(23)44-34-31(9-5-18-38-34)32-16-19-39-35(41-32)40-28-7-4-17-37-20-28;1-23-13-14-28-25(22-44(40,41)21-24-8-4-3-5-9-24)10-6-11-29(28)32(23)43-33-30(12-7-16-36-33)31-15-17-37-34(39-31)38-26-18-27(42-2)20-35-19-26;1-22-12-13-25-24(21-43(40,41)20-23-7-3-2-4-8-23)9-5-10-26(25)31(22)42-32-27(11-6-16-36-32)29-15-18-37-33(38-29)39-30-19-35-17-14-28(30)34;1-23-19-25(22-42(39,40)21-24-9-3-2-4-10-24)27-12-5-6-13-28(27)31(23)41-32-29(14-8-17-35-32)30-15-18-36-33(38-30)37-26-11-7-16-34-20-26;1-3-14-39(36,37)18-20-6-4-7-24-23(20)10-9-19(2)27(24)38-28-25(8-5-12-32-28)26-11-13-33-29(35-26)34-22-15-21(30)16-31-17-22;1-3-16-38(35,36)19-21-17-20(2)27(24-10-5-4-9-23(21)24)37-28-25(11-7-14-31-28)26-12-15-32-29(34-26)33-22-8-6-13-30-18-22/h3,5-6,8-16,18-19,24,28,37H,4,7,17,20-22H2,1-2H3,(H,39,40,41);3-17,26-27,35H,18-22H2,1-2H3,(H,37,38,39);2-13,15-16,18,28,30,35H,14,17,19-21H2,1H3,(H,37,38,39);2-6,8-10,12-15,17-19,26,34H,7,11,16,20-22H2,1H3,(H,36,37,38);4-13,21-22,31H,3,14-18H2,1-2H3,(H,33,34,35);4-5,7,9-12,14-15,17,22,30H,3,6,8,13,16,18-19H2,1-2H3,(H,32,33,34)/t24?,28-;26-,27+;;26-;21-,22-;22-/m00.000/s1
InChIKeyZVCMBLKWIJFQQF-BUCRLLILSA-N
MW3494.32 g/mol
LogP35.40
Rot. Bonds56

About 4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 162228655) has the molecular formula C193H201F3N30O19S6 and a molecular weight of 3494.32 g/mol. Its IUPAC name is 4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID162228655
Molecular FormulaC193H201F3N30O19S6
Molecular Weight3494.32 g/mol
Exact Mass3491.40
IUPAC Name4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCCCS(=O)(=O)Cc1cc(C)c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c2ccccc12.CCCS(=O)(=O)Cc1cccc2c(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@@H](F)C4)n3)c(C)ccc12.CO[C@H]1CNC[C@@H](Nc2nccc(-c3cccnc3Oc3c(C)ccc4c(CS(=O)(=O)Cc5ccccc5)cccc34)n2)C1.Cc1cc(CS(=O)(=O)Cc2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1ccc2c(CS(=O)(=O)Cc3ccc(C(C)F)cc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1ccc2c(CS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(NC2CNCCC2F)n1
InChIInChI=1S/C35H36FN5O3S.C34H35N5O4S.C33H32FN5O3S.C33H33N5O3S.C29H32FN5O3S.C29H33N5O3S/c1-23-10-15-29-27(22-45(42,43)21-25-11-13-26(14-12-25)24(2)36)6-3-8-30(29)33(23)44-34-31(9-5-18-38-34)32-16-19-39-35(41-32)40-28-7-4-17-37-20-28;1-23-13-14-28-25(22-44(40,41)21-24-8-4-3-5-9-24)10-6-11-29(28)32(23)43-33-30(12-7-16-36-33)31-15-17-37-34(39-31)38-26-18-27(42-2)20-35-19-26;1-22-12-13-25-24(21-43(40,41)20-23-7-3-2-4-8-23)9-5-10-26(25)31(22)42-32-27(11-6-16-36-32)29-15-18-37-33(38-29)39-30-19-35-17-14-28(30)34;1-23-19-25(22-42(39,40)21-24-9-3-2-4-10-24)27-12-5-6-13-28(27)31(23)41-32-29(14-8-17-35-32)30-15-18-36-33(38-30)37-26-11-7-16-34-20-26;1-3-14-39(36,37)18-20-6-4-7-24-23(20)10-9-19(2)27(24)38-28-25(8-5-12-32-28)26-11-13-33-29(35-26)34-22-15-21(30)16-31-17-22;1-3-16-38(35,36)19-21-17-20(2)27(24-10-5-4-9-23(21)24)37-28-25(11-7-14-31-28)26-12-15-32-29(34-26)33-22-8-6-13-30-18-22/h3,5-6,8-16,18-19,24,28,37H,4,7,17,20-22H2,1-2H3,(H,39,40,41);3-17,26-27,35H,18-22H2,1-2H3,(H,37,38,39);2-13,15-16,18,28,30,35H,14,17,19-21H2,1H3,(H,37,38,39);2-6,8-10,12-15,17-19,26,34H,7,11,16,20-22H2,1H3,(H,36,37,38);4-13,21-22,31H,3,14-18H2,1-2H3,(H,33,34,35);4-5,7,9-12,14-15,17,22,30H,3,6,8,13,16,18-19H2,1-2H3,(H,32,33,34)/t24?,28-;26-,27+;;26-;21-,22-;22-/m00.000/s1
InChIKeyZVCMBLKWIJFQQF-BUCRLLILSA-N
XLogP35.40
TPSA645.83 Ų
H-Bond Donors12
H-Bond Acceptors49
Rotatable Bonds56
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003494.32
LogP ≤ 535.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1049

Analyze 4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine with MolForge

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Related Compounds

3,3,3-trifluoro-N-[6-methyl-5-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]propane-1-sulfonamide
CID 135327057
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclohexanesulfonamide
CID 135327150
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
CID 135327224
N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
CID 135327877
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
CID 135327903
N-[2,6-dimethyl-5-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide
CID 135328370
3,3,3-trifluoro-N-[2-fluoro-6-methyl-5-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]propane-1-sulfonamide
CID 135328834
1-cyclohexyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
CID 177375729
16-[(Amino-methyl-oxo-lambda6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
CID 123875052
3,3-difluoro-N-[2-fluoro-5-[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-6-methylnaphthalen-1-yl]butane-1-sulfonamide
CID 135326594
N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide
CID 135326600
N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide
CID 135326605

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 162228655) is 4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is CCCS(=O)(=O)Cc1cc(C)c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c2ccccc12.CCCS(=O)(=O)Cc1cccc2c(Oc3ncccc3-c3ccnc(N[C@@H]4CNC[C@@H](F)C4)n3)c(C)ccc12.CO[C@H]1CNC[C@@H](Nc2nccc(-c3cccnc3Oc3c(C)ccc4c(CS(=O)(=O)Cc5ccccc5)cccc34)n2)C1.Cc1cc(CS(=O)(=O)Cc2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1ccc2c(CS(=O)(=O)Cc3ccc(C(C)F)cc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1ccc2c(CS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(NC2CNCCC2F)n1.
What is the InChIKey of 4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is ZVCMBLKWIJFQQF-BUCRLLILSA-N. The full InChI is InChI=1S/C35H36FN5O3S.C34H35N5O4S.C33H32FN5O3S.C33H33N5O3S.C29H32FN5O3S.C29H33N5O3S/c1-23-10-15-29-27(22-45(42,43)21-25-11-13-26(14-12-25)24(2)36)6-3-8-30(29)33(23)44-34-31(9-5-18-38-34)32-16-19-39-35(41-32)40-28-7-4-17-37-20-28;1-23-13-14-28-25(22-44(40,41)21-24-8-4-3-5-9-24)10-6-11-29(28)32(23)43-33-30(12-7-16-36-33)31-15-17-37-34(39-31)38-26-18-27(42-2)20-35-19-26;1-22-12-13-25-24(21-43(40,41)20-23-7-3-2-4-8-23)9-5-10-26(25)31(22)42-32-27(11-6-16-36-32)29-15-18-37-33(38-29)39-30-19-35-17-14-28(30)34;1-23-19-25(22-42(39,40)21-24-9-3-2-4-10-24)27-12-5-6-13-28(27)31(23)41-32-29(14-8-17-35-32)30-15-18-36-33(38-30)37-26-11-7-16-34-20-26;1-3-14-39(36,37)18-20-6-4-7-24-23(20)10-9-19(2)27(24)38-28-25(8-5-12-32-28)26-11-13-33-29(35-26)34-22-15-21(30)16-31-17-22;1-3-16-38(35,36)19-21-17-20(2)27(24-10-5-4-9-23(21)24)37-28-25(11-7-14-31-28)26-12-15-32-29(34-26)33-22-8-6-13-30-18-22/h3,5-6,8-16,18-19,24,28,37H,4,7,17,20-22H2,1-2H3,(H,39,40,41);3-17,26-27,35H,18-22H2,1-2H3,(H,37,38,39);2-13,15-16,18,28,30,35H,14,17,19-21H2,1H3,(H,37,38,39);2-6,8-10,12-15,17-19,26,34H,7,11,16,20-22H2,1H3,(H,36,37,38);4-13,21-22,31H,3,14-18H2,1-2H3,(H,33,34,35);4-5,7,9-12,14-15,17,22,30H,3,6,8,13,16,18-19H2,1-2H3,(H,32,33,34)/t24?,28-;26-,27+;;26-;21-,22-;22-/m00.000/s1.
What are the key properties of 4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 3494.32 g/mol, XLogP of 35.40, 56 rotatable bonds, 12 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-(4-fluoropiperidin-3-yl)pyrimidin-2-amine;4-[2-[5-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(benzylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[5-[[4-(1-fluoroethyl)phenyl]methylsulfonylmethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;N-[(3S,5S)-5-fluoropiperidin-3-yl]-4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine;4-[2-[2-methyl-4-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 162228655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).