(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide

C221H277ClN66O22S — CID 159750868

IUPAC(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide
SMILESCCn1c(CN(C)CCCCCC(=O)NC)nc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(C(N)=O)cc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(NS(C)(=O)=O)cc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(Cl)nc21.CCn1c(CN2CCC(C(=O)NC)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.CCn1c(CNCc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21
InChIInChI=1S/C31H38N8O4S.C31H36N8O3.C30H36N8O3.C28H34N10O2.C27H32N8O3.C27H39N7O3.C24H30ClN7O2.C23H32N10O2/c1-5-39-26(21-37(3)20-23-8-6-22(7-9-23)10-15-27(40)32-2)33-28-30(38-16-18-43-19-17-38)34-29(35-31(28)39)24-11-13-25(14-12-24)36-44(4,41)42;1-4-39-25(20-37(3)19-22-7-5-21(6-8-22)9-14-26(40)33-2)34-27-30(38-15-17-42-18-16-38)35-29(36-31(27)39)24-12-10-23(11-13-24)28(32)41;1-5-38-24(20-36(3)19-22-8-6-21(7-9-22)10-12-25(39)31-2)33-27-29(37-14-16-41-17-15-37)34-28(35-30(27)38)23-11-13-26(40-4)32-18-23;1-4-38-22(18-36(3)17-20-7-5-19(6-8-20)9-10-23(39)30-2)33-24-26(37-11-13-40-14-12-37)34-25(35-27(24)38)21-15-31-28(29)32-16-21;1-4-35-21(17-29-15-18-5-7-19(8-6-18)27(36)28-2)31-23-25(34-11-13-38-14-12-34)32-24(33-26(23)35)20-9-10-22(37-3)30-16-20;1-4-34-22(18-32(3)12-7-5-6-11-23(36)28-2)29-24-26(33-13-15-37-16-14-33)30-25(31-27(24)34)21-10-8-9-20(17-21)19-35;1-4-32-19(16-30(3)15-18-7-5-17(6-8-18)9-10-20(33)26-2)27-21-22(28-24(25)29-23(21)32)31-11-13-34-14-12-31;1-3-33-17(14-31-6-4-15(5-7-31)22(34)25-2)28-18-20(32-8-10-35-11-9-32)29-19(30-21(18)33)16-12-26-23(24)27-13-16/h6-15,36H,5,16-21H2,1-4H3,(H,32,40);5-14H,4,15-20H2,1-3H3,(H2,32,41)(H,33,40);6-13,18H,5,14-17,19-20H2,1-4H3,(H,31,39);5-10,15-16H,4,11-14,17-18H2,1-3H3,(H,30,39)(H2,29,31,32);5-10,16,29H,4,11-15,17H2,1-3H3,(H,28,36);8-10,17,35H,4-7,11-16,18-19H2,1-3H3,(H,28,36);5-10H,4,11-16H2,1-3H3,(H,26,33);12-13,15H,3-11,14H2,1-2H3,(H,25,34)(H2,24,26,27)/b15-10+;14-9+;12-10+;10-9+;;;10-9+;
InChIKeyNDQAZOCOZGPKTI-RQIDYPAPSA-N
MW4277.61 g/mol
LogP19.60
Rot. Bonds75

About (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide

(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide (PubChem CID 159750868) has the molecular formula C221H277ClN66O22S and a molecular weight of 4277.61 g/mol. Its IUPAC name is (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide.

Molecular Properties

Compound Name(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide
PubChem CID159750868
Molecular FormulaC221H277ClN66O22S
Molecular Weight4277.61 g/mol
Exact Mass4274.20
IUPAC Name(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide
SMILESCCn1c(CN(C)CCCCCC(=O)NC)nc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(C(N)=O)cc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(NS(C)(=O)=O)cc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(Cl)nc21.CCn1c(CN2CCC(C(=O)NC)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.CCn1c(CNCc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21
InChIInChI=1S/C31H38N8O4S.C31H36N8O3.C30H36N8O3.C28H34N10O2.C27H32N8O3.C27H39N7O3.C24H30ClN7O2.C23H32N10O2/c1-5-39-26(21-37(3)20-23-8-6-22(7-9-23)10-15-27(40)32-2)33-28-30(38-16-18-43-19-17-38)34-29(35-31(28)39)24-11-13-25(14-12-24)36-44(4,41)42;1-4-39-25(20-37(3)19-22-7-5-21(6-8-22)9-14-26(40)33-2)34-27-30(38-15-17-42-18-16-38)35-29(36-31(27)39)24-12-10-23(11-13-24)28(32)41;1-5-38-24(20-36(3)19-22-8-6-21(7-9-22)10-12-25(39)31-2)33-27-29(37-14-16-41-17-15-37)34-28(35-30(27)38)23-11-13-26(40-4)32-18-23;1-4-38-22(18-36(3)17-20-7-5-19(6-8-20)9-10-23(39)30-2)33-24-26(37-11-13-40-14-12-37)34-25(35-27(24)38)21-15-31-28(29)32-16-21;1-4-35-21(17-29-15-18-5-7-19(8-6-18)27(36)28-2)31-23-25(34-11-13-38-14-12-34)32-24(33-26(23)35)20-9-10-22(37-3)30-16-20;1-4-34-22(18-32(3)12-7-5-6-11-23(36)28-2)29-24-26(33-13-15-37-16-14-33)30-25(31-27(24)34)21-10-8-9-20(17-21)19-35;1-4-32-19(16-30(3)15-18-7-5-17(6-8-18)9-10-20(33)26-2)27-21-22(28-24(25)29-23(21)32)31-11-13-34-14-12-31;1-3-33-17(14-31-6-4-15(5-7-31)22(34)25-2)28-18-20(32-8-10-35-11-9-32)29-19(30-21(18)33)16-12-26-23(24)27-13-16/h6-15,36H,5,16-21H2,1-4H3,(H,32,40);5-14H,4,15-20H2,1-3H3,(H2,32,41)(H,33,40);6-13,18H,5,14-17,19-20H2,1-4H3,(H,31,39);5-10,15-16H,4,11-14,17-18H2,1-3H3,(H,30,39)(H2,29,31,32);5-10,16,29H,4,11-15,17H2,1-3H3,(H,28,36);8-10,17,35H,4-7,11-16,18-19H2,1-3H3,(H,28,36);5-10H,4,11-16H2,1-3H3,(H,26,33);12-13,15H,3-11,14H2,1-2H3,(H,25,34)(H2,24,26,27)/b15-10+;14-9+;12-10+;10-9+;;;10-9+;
InChIKeyNDQAZOCOZGPKTI-RQIDYPAPSA-N
XLogP19.60
TPSA973.40 Ų
H-Bond Donors14
H-Bond Acceptors78
Rotatable Bonds75
Heavy Atoms311
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004277.61
LogP ≤ 519.60
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1078

Analyze (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide?
The IUPAC name of (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide (CID 159750868) is (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide.
What is the SMILES notation for (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide?
The canonical SMILES for (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide is CCn1c(CN(C)CCCCCC(=O)NC)nc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(C(N)=O)cc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(NS(C)(=O)=O)cc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NC)cc2)nc2c(N3CCOCC3)nc(Cl)nc21.CCn1c(CN2CCC(C(=O)NC)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.CCn1c(CNCc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21.
What is the InChIKey of (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide?
The InChIKey is NDQAZOCOZGPKTI-RQIDYPAPSA-N. The full InChI is InChI=1S/C31H38N8O4S.C31H36N8O3.C30H36N8O3.C28H34N10O2.C27H32N8O3.C27H39N7O3.C24H30ClN7O2.C23H32N10O2/c1-5-39-26(21-37(3)20-23-8-6-22(7-9-23)10-15-27(40)32-2)33-28-30(38-16-18-43-19-17-38)34-29(35-31(28)39)24-11-13-25(14-12-24)36-44(4,41)42;1-4-39-25(20-37(3)19-22-7-5-21(6-8-22)9-14-26(40)33-2)34-27-30(38-15-17-42-18-16-38)35-29(36-31(27)39)24-12-10-23(11-13-24)28(32)41;1-5-38-24(20-36(3)19-22-8-6-21(7-9-22)10-12-25(39)31-2)33-27-29(37-14-16-41-17-15-37)34-28(35-30(27)38)23-11-13-26(40-4)32-18-23;1-4-38-22(18-36(3)17-20-7-5-19(6-8-20)9-10-23(39)30-2)33-24-26(37-11-13-40-14-12-37)34-25(35-27(24)38)21-15-31-28(29)32-16-21;1-4-35-21(17-29-15-18-5-7-19(8-6-18)27(36)28-2)31-23-25(34-11-13-38-14-12-34)32-24(33-26(23)35)20-9-10-22(37-3)30-16-20;1-4-34-22(18-32(3)12-7-5-6-11-23(36)28-2)29-24-26(33-13-15-37-16-14-33)30-25(31-27(24)34)21-10-8-9-20(17-21)19-35;1-4-32-19(16-30(3)15-18-7-5-17(6-8-18)9-10-20(33)26-2)27-21-22(28-24(25)29-23(21)32)31-11-13-34-14-12-31;1-3-33-17(14-31-6-4-15(5-7-31)22(34)25-2)28-18-20(32-8-10-35-11-9-32)29-19(30-21(18)33)16-12-26-23(24)27-13-16/h6-15,36H,5,16-21H2,1-4H3,(H,32,40);5-14H,4,15-20H2,1-3H3,(H2,32,41)(H,33,40);6-13,18H,5,14-17,19-20H2,1-4H3,(H,31,39);5-10,15-16H,4,11-14,17-18H2,1-3H3,(H,30,39)(H2,29,31,32);5-10,16,29H,4,11-15,17H2,1-3H3,(H,28,36);8-10,17,35H,4-7,11-16,18-19H2,1-3H3,(H,28,36);5-10H,4,11-16H2,1-3H3,(H,26,33);12-13,15H,3-11,14H2,1-2H3,(H,25,34)(H2,24,26,27)/b15-10+;14-9+;12-10+;10-9+;;;10-9+;.
What are the key properties of (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide?
(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide has a molecular weight of 4277.61 g/mol, XLogP of 19.60, 75 rotatable bonds, 14 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;1-[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl]-N-methylpiperidine-4-carboxamide;(E)-3-[4-[[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;6-[[9-ethyl-2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-methylhexanamide;(E)-3-[4-[[[9-ethyl-2-[4-(methanesulfonamido)phenyl]-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide;(E)-3-[4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-methylprop-2-enamide;4-[9-ethyl-8-[[methyl-[[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]methyl]amino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide is sourced from PubChem (CID 159750868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).