4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide

C188H196F10N34O18S6 — CID 158405753

IUPAC4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
SMILESCc1c(F)c(CS(=O)(=O)Cc2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1c(F)c(NS(=O)(=O)CCC(C)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1cc(CS(=O)(=O)CCC(C)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1ccc2c(NS(=O)(=O)CCC(C)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1.Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1.Cc1ccc2c(NS(=O)(=O)Cc3ccccc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1
InChIInChI=1S/C33H32F2N6O3S.C33H32FN5O3S.C33H34N6O3S.C30H34F2N6O3S.C30H33F2N5O3S.C29H31F3N6O3S/c1-20-16-23(18-36-17-20)39-33-38-15-13-29(40-33)26-7-5-14-37-32(26)44-31-21(2)9-10-24-25(31)11-12-28(35)30(24)41-45(42,43)19-22-6-3-4-8-27(22)34;1-22-30(34)28(21-43(40,41)20-23-9-3-2-4-10-23)25-12-5-6-13-26(25)31(22)42-32-27(14-8-17-36-32)29-15-18-37-33(39-29)38-24-11-7-16-35-19-24;1-22-18-25(20-34-19-22)37-33-36-17-15-29(38-33)28-11-7-16-35-32(28)42-31-23(2)13-14-26-27(31)10-6-12-30(26)39-43(40,41)21-24-8-4-3-5-9-24;1-19-16-21(18-33-17-19)36-29-35-14-11-25(37-29)24-7-5-13-34-28(24)41-27-20(2)9-10-22-23(27)6-4-8-26(22)38-42(39,40)15-12-30(3,31)32;1-20-17-21(19-41(38,39)16-12-30(2,31)32)23-8-3-4-9-24(23)27(20)40-28-25(10-6-14-34-28)26-11-15-35-29(37-26)36-22-7-5-13-33-18-22;1-18-24(30)25(38-42(39,40)16-12-29(2,31)32)20-8-3-4-9-21(20)26(18)41-27-22(10-6-14-34-27)23-11-15-35-28(37-23)36-19-7-5-13-33-17-19/h3-15,20,23,36,41H,16-19H2,1-2H3,(H,38,39,40);2-6,8-10,12-15,17-18,24,35H,7,11,16,19-21H2,1H3,(H,37,38,39);3-17,22,25,34,39H,18-21H2,1-2H3,(H,36,37,38);4-11,13-14,19,21,33,38H,12,15-18H2,1-3H3,(H,35,36,37);3-4,6,8-11,14-15,17,22,33H,5,7,12-13,16,18-19H2,1-2H3,(H,35,36,37);3-4,6,8-11,14-15,19,33,38H,5,7,12-13,16-17H2,1-2H3,(H,35,36,37)/t20-,23+;24-;22-,25+;19-,21+;22-;19-/m101100/s1
InChIKeyGYRBHQFIDXNKKD-ANHYIJSUSA-N
MW3602.24 g/mol
LogP36.57
Rot. Bonds57

About 4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide

4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide (PubChem CID 158405753) has the molecular formula C188H196F10N34O18S6 and a molecular weight of 3602.24 g/mol. Its IUPAC name is 4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
PubChem CID158405753
Molecular FormulaC188H196F10N34O18S6
Molecular Weight3602.24 g/mol
Exact Mass3599.36
IUPAC Name4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
SMILESCc1c(F)c(CS(=O)(=O)Cc2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1c(F)c(NS(=O)(=O)CCC(C)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1cc(CS(=O)(=O)CCC(C)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1ccc2c(NS(=O)(=O)CCC(C)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1.Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1.Cc1ccc2c(NS(=O)(=O)Cc3ccccc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1
InChIInChI=1S/C33H32F2N6O3S.C33H32FN5O3S.C33H34N6O3S.C30H34F2N6O3S.C30H33F2N5O3S.C29H31F3N6O3S/c1-20-16-23(18-36-17-20)39-33-38-15-13-29(40-33)26-7-5-14-37-32(26)44-31-21(2)9-10-24-25(31)11-12-28(35)30(24)41-45(42,43)19-22-6-3-4-8-27(22)34;1-22-30(34)28(21-43(40,41)20-23-9-3-2-4-10-23)25-12-5-6-13-26(25)31(22)42-32-27(14-8-17-36-32)29-15-18-37-33(39-29)38-24-11-7-16-35-19-24;1-22-18-25(20-34-19-22)37-33-36-17-15-29(38-33)28-11-7-16-35-32(28)42-31-23(2)13-14-26-27(31)10-6-12-30(26)39-43(40,41)21-24-8-4-3-5-9-24;1-19-16-21(18-33-17-19)36-29-35-14-11-25(37-29)24-7-5-13-34-28(24)41-27-20(2)9-10-22-23(27)6-4-8-26(22)38-42(39,40)15-12-30(3,31)32;1-20-17-21(19-41(38,39)16-12-30(2,31)32)23-8-3-4-9-24(23)27(20)40-28-25(10-6-14-34-28)26-11-15-35-29(37-26)36-22-7-5-13-33-18-22;1-18-24(30)25(38-42(39,40)16-12-29(2,31)32)20-8-3-4-9-21(20)26(18)41-27-22(10-6-14-34-27)23-11-15-35-28(37-23)36-19-7-5-13-33-17-19/h3-15,20,23,36,41H,16-19H2,1-2H3,(H,38,39,40);2-6,8-10,12-15,17-18,24,35H,7,11,16,19-21H2,1H3,(H,37,38,39);3-17,22,25,34,39H,18-21H2,1-2H3,(H,36,37,38);4-11,13-14,19,21,33,38H,12,15-18H2,1-3H3,(H,35,36,37);3-4,6,8-11,14-15,17,22,33H,5,7,12-13,16,18-19H2,1-2H3,(H,35,36,37);3-4,6,8-11,14-15,19,33,38H,5,7,12-13,16-17H2,1-2H3,(H,35,36,37)/t20-,23+;24-;22-,25+;19-,21+;22-;19-/m101100/s1
InChIKeyGYRBHQFIDXNKKD-ANHYIJSUSA-N
XLogP36.57
TPSA684.72 Ų
H-Bond Donors16
H-Bond Acceptors48
Rotatable Bonds57
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003602.24
LogP ≤ 536.57
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1048

Analyze 4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide with MolForge

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Related Compounds

N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]benzenesulfonamide
CID 118721240
2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide
CID 155925860
2-cyclopropyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]ethanesulfonamide
CID 135326861
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-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentanesulfonamide
CID 135327959
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide?
The IUPAC name of 4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide (CID 158405753) is 4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for 4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for 4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide is Cc1c(F)c(CS(=O)(=O)Cc2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1c(F)c(NS(=O)(=O)CCC(C)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1cc(CS(=O)(=O)CCC(C)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cc1ccc2c(NS(=O)(=O)CCC(C)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1.Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1.Cc1ccc2c(NS(=O)(=O)Cc3ccccc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1.
What is the InChIKey of 4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide?
The InChIKey is GYRBHQFIDXNKKD-ANHYIJSUSA-N. The full InChI is InChI=1S/C33H32F2N6O3S.C33H32FN5O3S.C33H34N6O3S.C30H34F2N6O3S.C30H33F2N5O3S.C29H31F3N6O3S/c1-20-16-23(18-36-17-20)39-33-38-15-13-29(40-33)26-7-5-14-37-32(26)44-31-21(2)9-10-24-25(31)11-12-28(35)30(24)41-45(42,43)19-22-6-3-4-8-27(22)34;1-22-30(34)28(21-43(40,41)20-23-9-3-2-4-10-23)25-12-5-6-13-26(25)31(22)42-32-27(14-8-17-36-32)29-15-18-37-33(39-29)38-24-11-7-16-35-19-24;1-22-18-25(20-34-19-22)37-33-36-17-15-29(38-33)28-11-7-16-35-32(28)42-31-23(2)13-14-26-27(31)10-6-12-30(26)39-43(40,41)21-24-8-4-3-5-9-24;1-19-16-21(18-33-17-19)36-29-35-14-11-25(37-29)24-7-5-13-34-28(24)41-27-20(2)9-10-22-23(27)6-4-8-26(22)38-42(39,40)15-12-30(3,31)32;1-20-17-21(19-41(38,39)16-12-30(2,31)32)23-8-3-4-9-24(23)27(20)40-28-25(10-6-14-34-28)26-11-15-35-29(37-26)36-22-7-5-13-33-18-22;1-18-24(30)25(38-42(39,40)16-12-29(2,31)32)20-8-3-4-9-21(20)26(18)41-27-22(10-6-14-34-27)23-11-15-35-28(37-23)36-19-7-5-13-33-17-19/h3-15,20,23,36,41H,16-19H2,1-2H3,(H,38,39,40);2-6,8-10,12-15,17-18,24,35H,7,11,16,19-21H2,1H3,(H,37,38,39);3-17,22,25,34,39H,18-21H2,1-2H3,(H,36,37,38);4-11,13-14,19,21,33,38H,12,15-18H2,1-3H3,(H,35,36,37);3-4,6,8-11,14-15,17,22,33H,5,7,12-13,16,18-19H2,1-2H3,(H,35,36,37);3-4,6,8-11,14-15,19,33,38H,5,7,12-13,16-17H2,1-2H3,(H,35,36,37)/t20-,23+;24-;22-,25+;19-,21+;22-;19-/m101100/s1.
What are the key properties of 4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide?
4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide has a molecular weight of 3602.24 g/mol, XLogP of 36.57, 57 rotatable bonds, 16 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(benzylsulfonylmethyl)-3-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;4-[2-[4-(3,3-difluorobutylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;3,3-difluoro-N-[2-fluoro-3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;3,3-difluoro-N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(2-fluorophenyl)methanesulfonamide;N-[6-methyl-5-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 158405753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).