N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol

C157H172Cl3F6N53O9 — CID 172918882

IUPACN-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cncc(C)n2)c1.Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(N2CCN(CCO)CC2)c1.Cc1cnc(-c2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c(C)c1.Cc1nccnc1-c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.OCCN1CCN(c2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)CC1.OCCN1CCN(c2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)CC1
InChIInChI=1S/C27H26ClFN8O.C27H34FN9O2.C26H31ClFN9O2.C26H32FN9O2.C26H26FN9O.C25H23ClFN9O/c1-17-9-18(2)25(31-13-17)19-10-20(28)12-23(11-19)34-22-4-3-21(30-14-22)15-33-36-27-32-16-24(29)26(35-27)37-5-7-38-8-6-37;1-20-14-23(16-24(15-20)36-6-4-35(5-7-36)8-11-38)32-22-3-2-21(29-17-22)18-31-34-27-30-19-25(28)26(33-27)37-9-12-39-13-10-37;27-19-13-22(15-23(14-19)36-5-3-35(4-6-36)7-10-38)32-21-2-1-20(29-16-21)17-31-34-26-30-18-24(28)25(33-26)37-8-11-39-12-9-37;27-24-19-29-26(32-25(24)36-11-14-38-15-12-36)33-30-18-21-4-5-22(17-28-21)31-20-2-1-3-23(16-20)35-8-6-34(7-9-35)10-13-37;1-17-9-19(24-16-28-12-18(2)32-24)11-22(10-17)33-21-4-3-20(29-13-21)14-31-35-26-30-15-23(27)25(34-26)36-5-7-37-8-6-36;1-16-23(29-5-4-28-16)17-10-18(26)12-21(11-17)33-20-3-2-19(30-13-20)14-32-35-25-31-15-22(27)24(34-25)36-6-8-37-9-7-36/h3-4,9-16,34H,5-8H2,1-2H3,(H,32,35,36);2-3,14-19,32,38H,4-13H2,1H3,(H,30,33,34);1-2,13-18,32,38H,3-12H2,(H,30,33,34);1-5,16-19,31,37H,6-15H2,(H,29,32,33);3-4,9-16,33H,5-8H2,1-2H3,(H,30,34,35);2-5,10-15,33H,6-9H2,1H3,(H,31,34,35)/b33-15+;31-18+;31-17+;30-18+;31-14+;32-14+
InChIKeyQMCCLBLIXPXXNK-KXOYPVNQSA-N
MW3165.81 g/mol
LogP21.35
Rot. Bonds48

About N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol

N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol (PubChem CID 172918882) has the molecular formula C157H172Cl3F6N53O9 and a molecular weight of 3165.81 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound NameN-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol
PubChem CID172918882
Molecular FormulaC157H172Cl3F6N53O9
Molecular Weight3165.81 g/mol
Exact Mass3162.36
IUPAC NameN-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cncc(C)n2)c1.Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(N2CCN(CCO)CC2)c1.Cc1cnc(-c2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c(C)c1.Cc1nccnc1-c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.OCCN1CCN(c2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)CC1.OCCN1CCN(c2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)CC1
InChIInChI=1S/C27H26ClFN8O.C27H34FN9O2.C26H31ClFN9O2.C26H32FN9O2.C26H26FN9O.C25H23ClFN9O/c1-17-9-18(2)25(31-13-17)19-10-20(28)12-23(11-19)34-22-4-3-21(30-14-22)15-33-36-27-32-16-24(29)26(35-27)37-5-7-38-8-6-37;1-20-14-23(16-24(15-20)36-6-4-35(5-7-36)8-11-38)32-22-3-2-21(29-17-22)18-31-34-27-30-19-25(28)26(33-27)37-9-12-39-13-10-37;27-19-13-22(15-23(14-19)36-5-3-35(4-6-36)7-10-38)32-21-2-1-20(29-16-21)17-31-34-26-30-18-24(28)25(33-26)37-8-11-39-12-9-37;27-24-19-29-26(32-25(24)36-11-14-38-15-12-36)33-30-18-21-4-5-22(17-28-21)31-20-2-1-3-23(16-20)35-8-6-34(7-9-35)10-13-37;1-17-9-19(24-16-28-12-18(2)32-24)11-22(10-17)33-21-4-3-20(29-13-21)14-31-35-26-30-15-23(27)25(34-26)36-5-7-37-8-6-36;1-16-23(29-5-4-28-16)17-10-18(26)12-21(11-17)33-20-3-2-19(30-13-20)14-32-35-25-31-15-22(27)24(34-25)36-6-8-37-9-7-36/h3-4,9-16,34H,5-8H2,1-2H3,(H,32,35,36);2-3,14-19,32,38H,4-13H2,1H3,(H,30,33,34);1-2,13-18,32,38H,3-12H2,(H,30,33,34);1-5,16-19,31,37H,6-15H2,(H,29,32,33);3-4,9-16,33H,5-8H2,1-2H3,(H,30,34,35);2-5,10-15,33H,6-9H2,1H3,(H,31,34,35)/b33-15+;31-18+;31-17+;30-18+;31-14+;32-14+
InChIKeyQMCCLBLIXPXXNK-KXOYPVNQSA-N
XLogP21.35
TPSA669.94 Ų
H-Bond Donors15
H-Bond Acceptors62
Rotatable Bonds48
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003165.81
LogP ≤ 521.35
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol
CID 172956252
N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[5-[3-chloro-5-(4-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[5-[3-chloro-5-(5-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 172984748
3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine
CID 143430933
5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 58877214
N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 172933018
N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol
CID 143471107
N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 91000311
N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 58876898
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 58877278
3-[[3-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol
CID 70951263
3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol
CID 70951265
5-[[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]benzene-1,3-diol;3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol;N-[(E)-[5-[4-[(3-chloro-5-methylphenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]phenol;3-[[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol
CID 172987654

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol?
The IUPAC name of N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol (CID 172918882) is N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cncc(C)n2)c1.Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(N2CCN(CCO)CC2)c1.Cc1cnc(-c2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c(C)c1.Cc1nccnc1-c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.OCCN1CCN(c2cc(Cl)cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)CC1.OCCN1CCN(c2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)CC1.
What is the InChIKey of N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol?
The InChIKey is QMCCLBLIXPXXNK-KXOYPVNQSA-N. The full InChI is InChI=1S/C27H26ClFN8O.C27H34FN9O2.C26H31ClFN9O2.C26H32FN9O2.C26H26FN9O.C25H23ClFN9O/c1-17-9-18(2)25(31-13-17)19-10-20(28)12-23(11-19)34-22-4-3-21(30-14-22)15-33-36-27-32-16-24(29)26(35-27)37-5-7-38-8-6-37;1-20-14-23(16-24(15-20)36-6-4-35(5-7-36)8-11-38)32-22-3-2-21(29-17-22)18-31-34-27-30-19-25(28)26(33-27)37-9-12-39-13-10-37;27-19-13-22(15-23(14-19)36-5-3-35(4-6-36)7-10-38)32-21-2-1-20(29-16-21)17-31-34-26-30-18-24(28)25(33-26)37-8-11-39-12-9-37;27-24-19-29-26(32-25(24)36-11-14-38-15-12-36)33-30-18-21-4-5-22(17-28-21)31-20-2-1-3-23(16-20)35-8-6-34(7-9-35)10-13-37;1-17-9-19(24-16-28-12-18(2)32-24)11-22(10-17)33-21-4-3-20(29-13-21)14-31-35-26-30-15-23(27)25(34-26)36-5-7-37-8-6-36;1-16-23(29-5-4-28-16)17-10-18(26)12-21(11-17)33-20-3-2-19(30-13-20)14-32-35-25-31-15-22(27)24(34-25)36-6-8-37-9-7-36/h3-4,9-16,34H,5-8H2,1-2H3,(H,32,35,36);2-3,14-19,32,38H,4-13H2,1H3,(H,30,33,34);1-2,13-18,32,38H,3-12H2,(H,30,33,34);1-5,16-19,31,37H,6-15H2,(H,29,32,33);3-4,9-16,33H,5-8H2,1-2H3,(H,30,34,35);2-5,10-15,33H,6-9H2,1H3,(H,31,34,35)/b33-15+;31-18+;31-17+;30-18+;31-14+;32-14+.
What are the key properties of N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol?
N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol has a molecular weight of 3165.81 g/mol, XLogP of 21.35, 48 rotatable bonds, 15 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-chloro-5-(3,5-dimethyl-2-pyridinyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;N-[(E)-[5-[3-chloro-5-(3-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 172918882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).