(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine

C248H387F6N91O16P2 — CID 158520043

IUPAC(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine
SMILESN[C@@H](CCC(=O)C1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCP(=O)(O)O.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ncccc23)CC1)C(=O)O.N[C@@H](CCCNc1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12)C(=O)NCP(=O)(O)O.O=C(N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3c2CCCN3)CC1)C(F)(F)F.O=C(N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ncccc23)CC1)C(F)(F)F.O=C(O)c1nnn(CCCN2CCC(Nc3nc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)nc4ccccc34)CC2)c1-c1ccccc1.c1c(CNc2nc3c(c(NC4CCNCC4)n2)CCCN3)nnn1CCCNCCCNC1CCCCC1.c1cnc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc(NC3CCNCC3)c2c1
InChIInChI=1S/C40H55N13O2.C35H56N11O5P.C32H50N12O3.C29H46F3N11O.C29H42F3N11O.C29H48N11O4P.C27H47N11.C27H43N11/c54-39(55)36-37(30-12-3-1-4-13-30)53(50-48-36)25-11-23-51-26-18-32(19-27-51)44-38-34-16-7-8-17-35(34)45-40(46-38)43-28-33-29-52(49-47-33)24-10-21-41-20-9-22-42-31-14-5-2-6-15-31;36-30(34(48)40-24-52(49,50)51)16-17-32(47)25-12-14-27(15-13-25)41-33-29-10-4-5-11-31(29)42-35(43-33)39-22-28-23-46(45-44-28)21-7-19-37-18-6-20-38-26-8-2-1-3-9-26;33-27(31(46)47)10-11-28(45)43-19-12-24(13-20-43)38-30-26-9-4-16-36-29(26)39-32(40-30)37-21-25-22-44(42-41-25)18-6-15-34-14-5-17-35-23-7-2-1-3-8-23;2*30-29(31,32)27(44)42-17-10-22(11-18-42)37-26-24-9-4-14-35-25(24)38-28(39-26)36-19-23-20-43(41-40-23)16-6-13-33-12-5-15-34-21-7-2-1-3-8-21;30-25(28(41)35-21-45(42,43)44)12-6-16-33-27-24-11-4-5-13-26(24)36-29(37-27)34-19-23-20-40(39-38-23)18-8-15-31-14-7-17-32-22-9-2-1-3-10-22;2*1-2-7-21(8-3-1)30-15-5-12-28-13-6-18-38-20-23(36-37-38)19-32-27-34-25-24(9-4-14-31-25)26(35-27)33-22-10-16-29-17-11-22/h1,3-4,7-8,12-13,16-17,29,31-32,41-42H,2,5-6,9-11,14-15,18-28H2,(H,54,55)(H2,43,44,45,46);4-5,10-11,23,25-27,30,37-38H,1-3,6-9,12-22,24,36H2,(H,40,48)(H2,49,50,51)(H2,39,41,42,43);4,9,16,22-24,27,34-35H,1-3,5-8,10-15,17-21,33H2,(H,46,47)(H2,36,37,38,39,40);20-22,33-34H,1-19H2,(H3,35,36,37,38,39);4,9,14,20-22,33-34H,1-3,5-8,10-13,15-19H2,(H2,35,36,37,38,39);4-5,11,13,20,22,25,31-32H,1-3,6-10,12,14-19,21,30H2,(H,35,41)(H2,42,43,44)(H2,33,34,36,37);20-22,28-30H,1-19H2,(H3,31,32,33,34,35);4,9,14,20-22,28-30H,1-3,5-8,10-13,15-19H2,(H2,31,32,33,34,35)/t;25?,27?,30-;27-;;;25-;;/m.00..0../s1
InChIKeyHMCKJRFSFXAOLQ-OTHSQPFXSA-N
MW5075.38 g/mol
LogP24.04
Rot. Bonds135

About (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine

(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine (PubChem CID 158520043) has the molecular formula C248H387F6N91O16P2 and a molecular weight of 5075.38 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine
PubChem CID158520043
Molecular FormulaC248H387F6N91O16P2
Molecular Weight5075.38 g/mol
Exact Mass5072.16
IUPAC Name(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine
SMILESN[C@@H](CCC(=O)C1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCP(=O)(O)O.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ncccc23)CC1)C(=O)O.N[C@@H](CCCNc1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12)C(=O)NCP(=O)(O)O.O=C(N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3c2CCCN3)CC1)C(F)(F)F.O=C(N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ncccc23)CC1)C(F)(F)F.O=C(O)c1nnn(CCCN2CCC(Nc3nc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)nc4ccccc34)CC2)c1-c1ccccc1.c1c(CNc2nc3c(c(NC4CCNCC4)n2)CCCN3)nnn1CCCNCCCNC1CCCCC1.c1cnc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc(NC3CCNCC3)c2c1
InChIInChI=1S/C40H55N13O2.C35H56N11O5P.C32H50N12O3.C29H46F3N11O.C29H42F3N11O.C29H48N11O4P.C27H47N11.C27H43N11/c54-39(55)36-37(30-12-3-1-4-13-30)53(50-48-36)25-11-23-51-26-18-32(19-27-51)44-38-34-16-7-8-17-35(34)45-40(46-38)43-28-33-29-52(49-47-33)24-10-21-41-20-9-22-42-31-14-5-2-6-15-31;36-30(34(48)40-24-52(49,50)51)16-17-32(47)25-12-14-27(15-13-25)41-33-29-10-4-5-11-31(29)42-35(43-33)39-22-28-23-46(45-44-28)21-7-19-37-18-6-20-38-26-8-2-1-3-9-26;33-27(31(46)47)10-11-28(45)43-19-12-24(13-20-43)38-30-26-9-4-16-36-29(26)39-32(40-30)37-21-25-22-44(42-41-25)18-6-15-34-14-5-17-35-23-7-2-1-3-8-23;2*30-29(31,32)27(44)42-17-10-22(11-18-42)37-26-24-9-4-14-35-25(24)38-28(39-26)36-19-23-20-43(41-40-23)16-6-13-33-12-5-15-34-21-7-2-1-3-8-21;30-25(28(41)35-21-45(42,43)44)12-6-16-33-27-24-11-4-5-13-26(24)36-29(37-27)34-19-23-20-40(39-38-23)18-8-15-31-14-7-17-32-22-9-2-1-3-10-22;2*1-2-7-21(8-3-1)30-15-5-12-28-13-6-18-38-20-23(36-37-38)19-32-27-34-25-24(9-4-14-31-25)26(35-27)33-22-10-16-29-17-11-22/h1,3-4,7-8,12-13,16-17,29,31-32,41-42H,2,5-6,9-11,14-15,18-28H2,(H,54,55)(H2,43,44,45,46);4-5,10-11,23,25-27,30,37-38H,1-3,6-9,12-22,24,36H2,(H,40,48)(H2,49,50,51)(H2,39,41,42,43);4,9,16,22-24,27,34-35H,1-3,5-8,10-15,17-21,33H2,(H,46,47)(H2,36,37,38,39,40);20-22,33-34H,1-19H2,(H3,35,36,37,38,39);4,9,14,20-22,33-34H,1-3,5-8,10-13,15-19H2,(H2,35,36,37,38,39);4-5,11,13,20,22,25,31-32H,1-3,6-10,12,14-19,21,30H2,(H,35,41)(H2,42,43,44)(H2,33,34,36,37);20-22,28-30H,1-19H2,(H3,31,32,33,34,35);4,9,14,20-22,28-30H,1-3,5-8,10-13,15-19H2,(H2,31,32,33,34,35)/t;25?,27?,30-;27-;;;25-;;/m.00..0../s1
InChIKeyHMCKJRFSFXAOLQ-OTHSQPFXSA-N
XLogP24.04
TPSA1361.54 Ų
H-Bond Donors47
H-Bond Acceptors96
Rotatable Bonds135
Heavy Atoms363
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005075.38
LogP ≤ 524.04
H-Bond Donors ≤ 547
H-Bond Acceptors ≤ 1096

Analyze (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine with MolForge

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What is the IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine (CID 158520043) is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine is N[C@@H](CCC(=O)C1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCP(=O)(O)O.N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ncccc23)CC1)C(=O)O.N[C@@H](CCCNc1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12)C(=O)NCP(=O)(O)O.O=C(N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3c2CCCN3)CC1)C(F)(F)F.O=C(N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ncccc23)CC1)C(F)(F)F.O=C(O)c1nnn(CCCN2CCC(Nc3nc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)nc4ccccc34)CC2)c1-c1ccccc1.c1c(CNc2nc3c(c(NC4CCNCC4)n2)CCCN3)nnn1CCCNCCCNC1CCCCC1.c1cnc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc(NC3CCNCC3)c2c1.
What is the InChIKey of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is HMCKJRFSFXAOLQ-OTHSQPFXSA-N. The full InChI is InChI=1S/C40H55N13O2.C35H56N11O5P.C32H50N12O3.C29H46F3N11O.C29H42F3N11O.C29H48N11O4P.C27H47N11.C27H43N11/c54-39(55)36-37(30-12-3-1-4-13-30)53(50-48-36)25-11-23-51-26-18-32(19-27-51)44-38-34-16-7-8-17-35(34)45-40(46-38)43-28-33-29-52(49-47-33)24-10-21-41-20-9-22-42-31-14-5-2-6-15-31;36-30(34(48)40-24-52(49,50)51)16-17-32(47)25-12-14-27(15-13-25)41-33-29-10-4-5-11-31(29)42-35(43-33)39-22-28-23-46(45-44-28)21-7-19-37-18-6-20-38-26-8-2-1-3-9-26;33-27(31(46)47)10-11-28(45)43-19-12-24(13-20-43)38-30-26-9-4-16-36-29(26)39-32(40-30)37-21-25-22-44(42-41-25)18-6-15-34-14-5-17-35-23-7-2-1-3-8-23;2*30-29(31,32)27(44)42-17-10-22(11-18-42)37-26-24-9-4-14-35-25(24)38-28(39-26)36-19-23-20-43(41-40-23)16-6-13-33-12-5-15-34-21-7-2-1-3-8-21;30-25(28(41)35-21-45(42,43)44)12-6-16-33-27-24-11-4-5-13-26(24)36-29(37-27)34-19-23-20-40(39-38-23)18-8-15-31-14-7-17-32-22-9-2-1-3-10-22;2*1-2-7-21(8-3-1)30-15-5-12-28-13-6-18-38-20-23(36-37-38)19-32-27-34-25-24(9-4-14-31-25)26(35-27)33-22-10-16-29-17-11-22/h1,3-4,7-8,12-13,16-17,29,31-32,41-42H,2,5-6,9-11,14-15,18-28H2,(H,54,55)(H2,43,44,45,46);4-5,10-11,23,25-27,30,37-38H,1-3,6-9,12-22,24,36H2,(H,40,48)(H2,49,50,51)(H2,39,41,42,43);4,9,16,22-24,27,34-35H,1-3,5-8,10-15,17-21,33H2,(H,46,47)(H2,36,37,38,39,40);20-22,33-34H,1-19H2,(H3,35,36,37,38,39);4,9,14,20-22,33-34H,1-3,5-8,10-13,15-19H2,(H2,35,36,37,38,39);4-5,11,13,20,22,25,31-32H,1-3,6-10,12,14-19,21,30H2,(H,35,41)(H2,42,43,44)(H2,33,34,36,37);20-22,28-30H,1-19H2,(H3,31,32,33,34,35);4,9,14,20-22,28-30H,1-3,5-8,10-13,15-19H2,(H2,31,32,33,34,35)/t;25?,27?,30-;27-;;;25-;;/m.00..0../s1.
What are the key properties of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine?
(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 5075.38 g/mol, XLogP of 24.04, 135 rotatable bonds, 47 hydrogen bond donors, and 96 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]cyclohexyl]-5-oxopentanoyl]amino]methylphosphonic acid;[[(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoyl]amino]methylphosphonic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;1-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propyl]-5-phenyltriazole-4-carboxylic acid;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 158520043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).