1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone

C192H306Cl4F6N36O39 — CID 163699386

IUPAC1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone
SMILESC.C.C.C.C.C.C.C.CCCCCCCOCCOCCOCCCCCCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(NC)n3)c(OC)c2)CC1.CCCOCCOCCCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC)n3)c(OC)c2)CC1.CCCOCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC)n3)c(OC)c2)CC1.CCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(NC)n3)c(OC)c2)CC1.CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCOCCOCCOCCC(C)=O)CC3)cc2OC)ncc1Cl.CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCOCCOCCOCCOCCC(C)=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C35H55ClN6O6.C33H51ClN6O9.C31H47F3N6O4.C30H43ClN6O8.C28H39ClN6O7.C27H39F3N6O5.8CH4/c1-4-5-6-8-11-20-46-22-24-48-25-23-47-21-12-9-7-10-13-32(43)41-16-18-42(19-17-41)34(44)28-14-15-30(31(26-28)45-3)39-35-38-27-29(36)33(37-2)40-35;1-4-12-44-14-16-46-18-20-48-22-23-49-21-19-47-17-15-45-13-7-30(41)39-8-10-40(11-9-39)32(42)26-5-6-28(29(24-26)43-3)37-33-36-25-27(34)31(35-2)38-33;1-4-18-43-20-21-44-19-10-8-6-5-7-9-13-39-14-16-40(17-15-39)29(41)24-11-12-26(27(22-24)42-3)37-30-36-23-25(31(32,33)34)28(35-2)38-30;1-22(38)6-12-42-14-16-44-18-19-45-17-15-43-13-7-27(39)36-8-10-37(11-9-36)29(40)23-4-5-25(26(20-23)41-3)34-30-33-21-24(31)28(32-2)35-30;1-20(36)6-12-40-14-16-42-17-15-41-13-7-25(37)34-8-10-35(11-9-34)27(38)21-4-5-23(24(18-21)39-3)32-28-31-19-22(29)26(30-2)33-28;1-4-12-39-14-16-41-17-15-40-13-11-35-7-9-36(10-8-35)25(37)20-5-6-22(23(18-20)38-3)33-26-32-19-21(27(28,29)30)24(31-2)34-26;;;;;;;;/h14-15,26-27H,4-13,16-25H2,1-3H3,(H2,37,38,39,40);5-6,24-25H,4,7-23H2,1-3H3,(H2,35,36,37,38);11-12,22-23H,4-10,13-21H2,1-3H3,(H2,35,36,37,38);4-5,20-21H,6-19H2,1-3H3,(H2,32,33,34,35);4-5,18-19H,6-17H2,1-3H3,(H2,30,31,32,33);5-6,18-19H,4,7-17H2,1-3H3,(H2,31,32,33,34);8*1H4
InChIKeyJZRHGCVXTYZZAU-UHFFFAOYSA-N
MW3998.57 g/mol
LogP28.98
Rot. Bonds121

About 1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone

1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone (PubChem CID 163699386) has the molecular formula C192H306Cl4F6N36O39 and a molecular weight of 3998.57 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone
PubChem CID163699386
Molecular FormulaC192H306Cl4F6N36O39
Molecular Weight3998.57 g/mol
Exact Mass3994.17
IUPAC Name1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone
SMILESC.C.C.C.C.C.C.C.CCCCCCCOCCOCCOCCCCCCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(NC)n3)c(OC)c2)CC1.CCCOCCOCCCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC)n3)c(OC)c2)CC1.CCCOCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC)n3)c(OC)c2)CC1.CCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(NC)n3)c(OC)c2)CC1.CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCOCCOCCOCCC(C)=O)CC3)cc2OC)ncc1Cl.CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCOCCOCCOCCOCCC(C)=O)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C35H55ClN6O6.C33H51ClN6O9.C31H47F3N6O4.C30H43ClN6O8.C28H39ClN6O7.C27H39F3N6O5.8CH4/c1-4-5-6-8-11-20-46-22-24-48-25-23-47-21-12-9-7-10-13-32(43)41-16-18-42(19-17-41)34(44)28-14-15-30(31(26-28)45-3)39-35-38-27-29(36)33(37-2)40-35;1-4-12-44-14-16-46-18-20-48-22-23-49-21-19-47-17-15-45-13-7-30(41)39-8-10-40(11-9-39)32(42)26-5-6-28(29(24-26)43-3)37-33-36-25-27(34)31(35-2)38-33;1-4-18-43-20-21-44-19-10-8-6-5-7-9-13-39-14-16-40(17-15-39)29(41)24-11-12-26(27(22-24)42-3)37-30-36-23-25(31(32,33)34)28(35-2)38-30;1-22(38)6-12-42-14-16-44-18-19-45-17-15-43-13-7-27(39)36-8-10-37(11-9-36)29(40)23-4-5-25(26(20-23)41-3)34-30-33-21-24(31)28(32-2)35-30;1-20(36)6-12-40-14-16-42-17-15-41-13-7-25(37)34-8-10-35(11-9-34)27(38)21-4-5-23(24(18-21)39-3)32-28-31-19-22(29)26(30-2)33-28;1-4-12-39-14-16-41-17-15-40-13-11-35-7-9-36(10-8-35)25(37)20-5-6-22(23(18-20)38-3)33-26-32-19-21(27(28,29)30)24(31-2)34-26;;;;;;;;/h14-15,26-27H,4-13,16-25H2,1-3H3,(H2,37,38,39,40);5-6,24-25H,4,7-23H2,1-3H3,(H2,35,36,37,38);11-12,22-23H,4-10,13-21H2,1-3H3,(H2,35,36,37,38);4-5,20-21H,6-19H2,1-3H3,(H2,32,33,34,35);4-5,18-19H,6-17H2,1-3H3,(H2,30,31,32,33);5-6,18-19H,4,7-17H2,1-3H3,(H2,31,32,33,34);8*1H4
InChIKeyJZRHGCVXTYZZAU-UHFFFAOYSA-N
XLogP28.98
TPSA791.97 Ų
H-Bond Donors12
H-Bond Acceptors65
Rotatable Bonds121
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003998.57
LogP ≤ 528.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1065

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone?
The IUPAC name of 1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone (CID 163699386) is 1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone?
The canonical SMILES for 1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone is C.C.C.C.C.C.C.C.CCCCCCCOCCOCCOCCCCCCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(NC)n3)c(OC)c2)CC1.CCCOCCOCCCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC)n3)c(OC)c2)CC1.CCCOCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NC)n3)c(OC)c2)CC1.CCCOCCOCCOCCOCCOCCOCCC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(NC)n3)c(OC)c2)CC1.CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCOCCOCCOCCC(C)=O)CC3)cc2OC)ncc1Cl.CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)CCOCCOCCOCCOCCC(C)=O)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone?
The InChIKey is JZRHGCVXTYZZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55ClN6O6.C33H51ClN6O9.C31H47F3N6O4.C30H43ClN6O8.C28H39ClN6O7.C27H39F3N6O5.8CH4/c1-4-5-6-8-11-20-46-22-24-48-25-23-47-21-12-9-7-10-13-32(43)41-16-18-42(19-17-41)34(44)28-14-15-30(31(26-28)45-3)39-35-38-27-29(36)33(37-2)40-35;1-4-12-44-14-16-46-18-20-48-22-23-49-21-19-47-17-15-45-13-7-30(41)39-8-10-40(11-9-39)32(42)26-5-6-28(29(24-26)43-3)37-33-36-25-27(34)31(35-2)38-33;1-4-18-43-20-21-44-19-10-8-6-5-7-9-13-39-14-16-40(17-15-39)29(41)24-11-12-26(27(22-24)42-3)37-30-36-23-25(31(32,33)34)28(35-2)38-30;1-22(38)6-12-42-14-16-44-18-19-45-17-15-43-13-7-27(39)36-8-10-37(11-9-36)29(40)23-4-5-25(26(20-23)41-3)34-30-33-21-24(31)28(32-2)35-30;1-20(36)6-12-40-14-16-42-17-15-41-13-7-25(37)34-8-10-35(11-9-34)27(38)21-4-5-23(24(18-21)39-3)32-28-31-19-22(29)26(30-2)33-28;1-4-12-39-14-16-41-17-15-40-13-11-35-7-9-36(10-8-35)25(37)20-5-6-22(23(18-20)38-3)33-26-32-19-21(27(28,29)30)24(31-2)34-26;;;;;;;;/h14-15,26-27H,4-13,16-25H2,1-3H3,(H2,37,38,39,40);5-6,24-25H,4,7-23H2,1-3H3,(H2,35,36,37,38);11-12,22-23H,4-10,13-21H2,1-3H3,(H2,35,36,37,38);4-5,20-21H,6-19H2,1-3H3,(H2,32,33,34,35);4-5,18-19H,6-17H2,1-3H3,(H2,30,31,32,33);5-6,18-19H,4,7-17H2,1-3H3,(H2,31,32,33,34);8*1H4.
What are the key properties of 1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone?
1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone has a molecular weight of 3998.57 g/mol, XLogP of 28.98, 121 rotatable bonds, 12 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-7-[2-(2-heptoxyethoxy)ethoxy]heptan-1-one;4-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]butan-2-one;4-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butan-2-one;1-[4-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one;methane;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]piperazin-1-yl]methanone;[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-[4-[8-(2-propoxyethoxy)octyl]piperazin-1-yl]methanone is sourced from PubChem (CID 163699386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).