(2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate

C267H430N84O13 — CID 158156529

IUPAC(2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate
SMILESCCOC(=O)CNCCC(=O)N1CCC(N(C)c2cc(C)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.CN(c1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12)C1CCNCC1.CN[C@H](CC(C)C)C(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.COC(=O)CCCCCCCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.NC1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.N[C@@H](CCCNC(=O)CCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.O=C(O)CCCCCCCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.c1ccc2c(NCC3CCNCC3)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc2c1
InChIInChI=1S/C39H62N10O3.C38H60N10O3.C36H58N12O3.C35H57N11O.C33H57N11O3.2C29H46N10.C28H44N10/c1-52-37(51)20-10-5-3-2-4-9-19-36(50)48-27-21-32(22-28-48)43-38-34-17-11-12-18-35(34)44-39(45-38)42-29-33-30-49(47-46-33)26-14-24-40-23-13-25-41-31-15-7-6-8-16-31;49-35(18-8-3-1-2-4-9-19-36(50)51)47-26-20-31(21-27-47)42-37-33-16-10-11-17-34(33)43-38(44-37)41-28-32-29-48(46-45-32)25-13-23-39-22-12-24-40-30-14-6-5-7-15-30;37-31(35(50)51)12-6-19-40-33(49)16-24-47-22-14-28(15-23-47)42-34-30-11-4-5-13-32(30)43-36(44-34)41-25-29-26-48(46-45-29)21-8-18-38-17-7-20-39-27-9-2-1-3-10-27;1-26(2)23-32(36-3)34(47)45-21-15-28(16-22-45)40-33-30-13-7-8-14-31(30)41-35(42-33)39-24-29-25-46(44-43-29)20-10-18-37-17-9-19-38-27-11-5-4-6-12-27;1-4-47-32(46)24-35-18-12-31(45)43-20-13-29(14-21-43)42(3)30-22-26(2)38-33(39-30)37-23-28-25-44(41-40-28)19-9-16-34-15-8-17-36-27-10-6-5-7-11-27;1-38(25-13-18-31-19-14-25)28-26-11-5-6-12-27(26)34-29(35-28)33-21-24-22-39(37-36-24)20-8-16-30-15-7-17-32-23-9-3-2-4-10-23;1-2-8-24(9-3-1)32-16-6-14-30-15-7-19-39-22-25(37-38-39)21-34-29-35-27-11-5-4-10-26(27)28(36-29)33-20-23-12-17-31-18-13-23;29-22-12-18-37(19-13-22)27-25-10-4-5-11-26(25)33-28(34-27)32-20-24-21-38(36-35-24)17-7-15-30-14-6-16-31-23-8-2-1-3-9-23/h11-12,17-18,30-32,40-41H,2-10,13-16,19-29H2,1H3,(H2,42,43,44,45);10-11,16-17,29-31,39-40H,1-9,12-15,18-28H2,(H,50,51)(H2,41,42,43,44);4-5,11,13,26-28,31,38-39H,1-3,6-10,12,14-25,37H2,(H,40,49)(H,50,51)(H2,41,42,43,44);7-8,13-14,25-28,32,36-38H,4-6,9-12,15-24H2,1-3H3,(H2,39,40,41,42);22,25,27,29,34-36H,4-21,23-24H2,1-3H3,(H,37,38,39);5-6,11-12,22-23,25,30-32H,2-4,7-10,13-21H2,1H3,(H,33,34,35);4-5,10-11,22-24,30-32H,1-3,6-9,12-21H2,(H2,33,34,35,36);4-5,10-11,21-23,30-31H,1-3,6-9,12-20,29H2,(H,32,33,34)/t;;31-;32-;;;;/m..01..../s1
InChIKeyFVTHTPMBMPCFMI-CRWPIILQSA-N
MW5024.95 g/mol
LogP30.57
Rot. Bonds148

About (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate

(2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate (PubChem CID 158156529) has the molecular formula C267H430N84O13 and a molecular weight of 5024.95 g/mol. Its IUPAC name is (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate.

Molecular Properties

Compound Name(2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate
PubChem CID158156529
Molecular FormulaC267H430N84O13
Molecular Weight5024.95 g/mol
Exact Mass5021.56
IUPAC Name(2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate
SMILESCCOC(=O)CNCCC(=O)N1CCC(N(C)c2cc(C)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.CN(c1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12)C1CCNCC1.CN[C@H](CC(C)C)C(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.COC(=O)CCCCCCCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.NC1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.N[C@@H](CCCNC(=O)CCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.O=C(O)CCCCCCCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.c1ccc2c(NCC3CCNCC3)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc2c1
InChIInChI=1S/C39H62N10O3.C38H60N10O3.C36H58N12O3.C35H57N11O.C33H57N11O3.2C29H46N10.C28H44N10/c1-52-37(51)20-10-5-3-2-4-9-19-36(50)48-27-21-32(22-28-48)43-38-34-17-11-12-18-35(34)44-39(45-38)42-29-33-30-49(47-46-33)26-14-24-40-23-13-25-41-31-15-7-6-8-16-31;49-35(18-8-3-1-2-4-9-19-36(50)51)47-26-20-31(21-27-47)42-37-33-16-10-11-17-34(33)43-38(44-37)41-28-32-29-48(46-45-32)25-13-23-39-22-12-24-40-30-14-6-5-7-15-30;37-31(35(50)51)12-6-19-40-33(49)16-24-47-22-14-28(15-23-47)42-34-30-11-4-5-13-32(30)43-36(44-34)41-25-29-26-48(46-45-29)21-8-18-38-17-7-20-39-27-9-2-1-3-10-27;1-26(2)23-32(36-3)34(47)45-21-15-28(16-22-45)40-33-30-13-7-8-14-31(30)41-35(42-33)39-24-29-25-46(44-43-29)20-10-18-37-17-9-19-38-27-11-5-4-6-12-27;1-4-47-32(46)24-35-18-12-31(45)43-20-13-29(14-21-43)42(3)30-22-26(2)38-33(39-30)37-23-28-25-44(41-40-28)19-9-16-34-15-8-17-36-27-10-6-5-7-11-27;1-38(25-13-18-31-19-14-25)28-26-11-5-6-12-27(26)34-29(35-28)33-21-24-22-39(37-36-24)20-8-16-30-15-7-17-32-23-9-3-2-4-10-23;1-2-8-24(9-3-1)32-16-6-14-30-15-7-19-39-22-25(37-38-39)21-34-29-35-27-11-5-4-10-26(27)28(36-29)33-20-23-12-17-31-18-13-23;29-22-12-18-37(19-13-22)27-25-10-4-5-11-26(25)33-28(34-27)32-20-24-21-38(36-35-24)17-7-15-30-14-6-16-31-23-8-2-1-3-9-23/h11-12,17-18,30-32,40-41H,2-10,13-16,19-29H2,1H3,(H2,42,43,44,45);10-11,16-17,29-31,39-40H,1-9,12-15,18-28H2,(H,50,51)(H2,41,42,43,44);4-5,11,13,26-28,31,38-39H,1-3,6-10,12,14-25,37H2,(H,40,49)(H,50,51)(H2,41,42,43,44);7-8,13-14,25-28,32,36-38H,4-6,9-12,15-24H2,1-3H3,(H2,39,40,41,42);22,25,27,29,34-36H,4-21,23-24H2,1-3H3,(H,37,38,39);5-6,11-12,22-23,25,30-32H,2-4,7-10,13-21H2,1H3,(H,33,34,35);4-5,10-11,22-24,30-32H,1-3,6-9,12-21H2,(H2,33,34,35,36);4-5,10-11,21-23,30-31H,1-3,6-9,12-20,29H2,(H,32,33,34)/t;;31-;32-;;;;/m..01..../s1
InChIKeyFVTHTPMBMPCFMI-CRWPIILQSA-N
XLogP30.57
TPSA1151.45 Ų
H-Bond Donors38
H-Bond Acceptors90
Rotatable Bonds148
Heavy Atoms364
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005024.95
LogP ≤ 530.57
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1090

Analyze (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate?
The IUPAC name of (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate (CID 158156529) is (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate.
What is the SMILES notation for (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate?
The canonical SMILES for (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate is CCOC(=O)CNCCC(=O)N1CCC(N(C)c2cc(C)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.CN(c1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12)C1CCNCC1.CN[C@H](CC(C)C)C(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.COC(=O)CCCCCCCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.NC1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.N[C@@H](CCCNC(=O)CCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.O=C(O)CCCCCCCCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.c1ccc2c(NCC3CCNCC3)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc2c1.
What is the InChIKey of (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate?
The InChIKey is FVTHTPMBMPCFMI-CRWPIILQSA-N. The full InChI is InChI=1S/C39H62N10O3.C38H60N10O3.C36H58N12O3.C35H57N11O.C33H57N11O3.2C29H46N10.C28H44N10/c1-52-37(51)20-10-5-3-2-4-9-19-36(50)48-27-21-32(22-28-48)43-38-34-17-11-12-18-35(34)44-39(45-38)42-29-33-30-49(47-46-33)26-14-24-40-23-13-25-41-31-15-7-6-8-16-31;49-35(18-8-3-1-2-4-9-19-36(50)51)47-26-20-31(21-27-47)42-37-33-16-10-11-17-34(33)43-38(44-37)41-28-32-29-48(46-45-32)25-13-23-39-22-12-24-40-30-14-6-5-7-15-30;37-31(35(50)51)12-6-19-40-33(49)16-24-47-22-14-28(15-23-47)42-34-30-11-4-5-13-32(30)43-36(44-34)41-25-29-26-48(46-45-29)21-8-18-38-17-7-20-39-27-9-2-1-3-10-27;1-26(2)23-32(36-3)34(47)45-21-15-28(16-22-45)40-33-30-13-7-8-14-31(30)41-35(42-33)39-24-29-25-46(44-43-29)20-10-18-37-17-9-19-38-27-11-5-4-6-12-27;1-4-47-32(46)24-35-18-12-31(45)43-20-13-29(14-21-43)42(3)30-22-26(2)38-33(39-30)37-23-28-25-44(41-40-28)19-9-16-34-15-8-17-36-27-10-6-5-7-11-27;1-38(25-13-18-31-19-14-25)28-26-11-5-6-12-27(26)34-29(35-28)33-21-24-22-39(37-36-24)20-8-16-30-15-7-17-32-23-9-3-2-4-10-23;1-2-8-24(9-3-1)32-16-6-14-30-15-7-19-39-22-25(37-38-39)21-34-29-35-27-11-5-4-10-26(27)28(36-29)33-20-23-12-17-31-18-13-23;29-22-12-18-37(19-13-22)27-25-10-4-5-11-26(25)33-28(34-27)32-20-24-21-38(36-35-24)17-7-15-30-14-6-16-31-23-8-2-1-3-9-23/h11-12,17-18,30-32,40-41H,2-10,13-16,19-29H2,1H3,(H2,42,43,44,45);10-11,16-17,29-31,39-40H,1-9,12-15,18-28H2,(H,50,51)(H2,41,42,43,44);4-5,11,13,26-28,31,38-39H,1-3,6-10,12,14-25,37H2,(H,40,49)(H,50,51)(H2,41,42,43,44);7-8,13-14,25-28,32,36-38H,4-6,9-12,15-24H2,1-3H3,(H2,39,40,41,42);22,25,27,29,34-36H,4-21,23-24H2,1-3H3,(H,37,38,39);5-6,11-12,22-23,25,30-32H,2-4,7-10,13-21H2,1H3,(H,33,34,35);4-5,10-11,22-24,30-32H,1-3,6-9,12-21H2,(H2,33,34,35,36);4-5,10-11,21-23,30-31H,1-3,6-9,12-20,29H2,(H,32,33,34)/t;;31-;32-;;;;/m..01..../s1.
What are the key properties of (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate?
(2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate has a molecular weight of 5024.95 g/mol, XLogP of 30.57, 148 rotatable bonds, 38 hydrogen bond donors, and 90 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]propanoylamino]pentanoic acid;N-[3-[4-[[[4-(4-aminopiperidin-1-yl)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]-N'-cyclohexylpropane-1,3-diamine;(2R)-1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine;ethyl 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetate;methyl 10-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-10-oxodecanoate is sourced from PubChem (CID 158156529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).