N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C126H141ClF14N44O6 — CID 171706622

IUPACN-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESCN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2)C1.CN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2C(F)(F)F)C1.CN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2Cl)C1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNCCN4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNCCO4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C26H29F4N9O.C25H29ClFN9O.C25H27F4N9O.C25H26F4N8O2.C25H30FN9O/c1-38-7-6-31-23(16-38)20-5-4-17(12-21(20)26(28,29)30)35-19-3-2-18(32-13-19)14-34-37-25-33-15-22(27)24(36-25)39-8-10-40-11-9-39;1-35-7-6-28-23(16-35)20-5-4-17(12-21(20)26)32-19-3-2-18(29-13-19)14-31-34-25-30-15-22(27)24(33-25)36-8-10-37-11-9-36;26-21-14-33-24(36-23(21)38-7-9-39-10-8-38)37-34-13-17-1-2-18(12-32-17)35-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-6-31-22;26-21-14-32-24(35-23(21)37-6-9-38-10-7-37)36-33-13-17-1-2-18(12-31-17)34-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-8-39-22;1-34-9-8-27-23(17-34)18-2-4-19(5-3-18)31-21-7-6-20(28-14-21)15-30-33-25-29-16-22(26)24(32-25)35-10-12-36-13-11-35/h2-5,12-15,23,31,35H,6-11,16H2,1H3,(H,33,36,37);2-5,12-15,23,28,32H,6-11,16H2,1H3,(H,30,33,34);1-4,11-14,22,30-31,35H,5-10,15H2,(H,33,36,37);1-4,11-14,22,30,34H,5-10,15H2,(H,32,35,36);2-7,14-16,23,27,31H,8-13,17H2,1H3,(H,29,32,33)/b34-14+;31-14+;34-13+;33-13+;30-15+
InChIKeyOFZWVRZODQFRID-WVXWUSSBSA-N
MW2669.24 g/mol
LogP16.52
Rot. Bonds35

About N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 171706622) has the molecular formula C126H141ClF14N44O6 and a molecular weight of 2669.24 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID171706622
Molecular FormulaC126H141ClF14N44O6
Molecular Weight2669.24 g/mol
Exact Mass2667.15
IUPAC NameN-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESCN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2)C1.CN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2C(F)(F)F)C1.CN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2Cl)C1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNCCN4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNCCO4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C26H29F4N9O.C25H29ClFN9O.C25H27F4N9O.C25H26F4N8O2.C25H30FN9O/c1-38-7-6-31-23(16-38)20-5-4-17(12-21(20)26(28,29)30)35-19-3-2-18(32-13-19)14-34-37-25-33-15-22(27)24(36-25)39-8-10-40-11-9-39;1-35-7-6-28-23(16-35)20-5-4-17(12-21(20)26)32-19-3-2-18(29-13-19)14-31-34-25-30-15-22(27)24(33-25)36-8-10-37-11-9-36;26-21-14-33-24(36-23(21)38-7-9-39-10-8-38)37-34-13-17-1-2-18(12-32-17)35-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-6-31-22;26-21-14-32-24(35-23(21)37-6-9-38-10-7-37)36-33-13-17-1-2-18(12-31-17)34-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-8-39-22;1-34-9-8-27-23(17-34)18-2-4-19(5-3-18)31-21-7-6-20(28-14-21)15-30-33-25-29-16-22(26)24(32-25)35-10-12-36-13-11-35/h2-5,12-15,23,31,35H,6-11,16H2,1H3,(H,33,36,37);2-5,12-15,23,28,32H,6-11,16H2,1H3,(H,30,33,34);1-4,11-14,22,30-31,35H,5-10,15H2,(H,33,36,37);1-4,11-14,22,30,34H,5-10,15H2,(H,32,35,36);2-7,14-16,23,27,31H,8-13,17H2,1H3,(H,29,32,33)/b34-14+;31-14+;34-13+;33-13+;30-15+
InChIKeyOFZWVRZODQFRID-WVXWUSSBSA-N
XLogP16.52
TPSA528.93 Ų
H-Bond Donors16
H-Bond Acceptors50
Rotatable Bonds35
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002669.24
LogP ≤ 516.52
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1050

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-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(E)-[5-[3-chloro-4-(oxolan-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 58876973
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]pyridin-2-yl]methylideneamino]pyrimidin-2-amine
CID 58877241
1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea;1-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea;1-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]urea
CID 89267236
6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-morpholin-2-yl-3-(trifluoromethyl)phenyl]pyridin-3-amine
CID 90733507
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-(3-chlorophenyl)-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methoxyaniline;6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
CID 91154636
N-[(Z)-[4-[2-chloro-4-[4-[2-[(2Z)-2-[[5-(2-chloro-6-methylanilino)-2-pyridinyl]methylidene]hydrazinyl]-5-fluoropyrimidin-4-yl]morpholin-2-yl]-6-methylphenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 130197430
N-[(E)-[5-[3-chloro-5-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-methyl-5-(2-methylpyrimidin-4-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 130197440
4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-[2-[1-[4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-[2-[5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-fluorophenyl]morpholin-4-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]morpholin-4-yl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 130269476
2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine;6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-phenylaniline
CID 157764963
5-[6-[2-(2-Chlorophenyl)morpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[2-morpholin-4-yl-6-(2-phenylmorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[2-morpholin-4-yl-6-(2-phenylmorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine;5-[2-morpholin-4-yl-6-(2-pyridin-3-ylmorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 157805407
2-(chloromethyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;N-(3-chlorophenyl)-6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxypyridin-3-amine;6-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-phenylaniline;4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 158054468

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 171706622) is N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is CN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2)C1.CN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2C(F)(F)F)C1.CN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2Cl)C1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNCCN4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNCCO4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is OFZWVRZODQFRID-WVXWUSSBSA-N. The full InChI is InChI=1S/C26H29F4N9O.C25H29ClFN9O.C25H27F4N9O.C25H26F4N8O2.C25H30FN9O/c1-38-7-6-31-23(16-38)20-5-4-17(12-21(20)26(28,29)30)35-19-3-2-18(32-13-19)14-34-37-25-33-15-22(27)24(36-25)39-8-10-40-11-9-39;1-35-7-6-28-23(16-35)20-5-4-17(12-21(20)26)32-19-3-2-18(29-13-19)14-31-34-25-30-15-22(27)24(33-25)36-8-10-37-11-9-36;26-21-14-33-24(36-23(21)38-7-9-39-10-8-38)37-34-13-17-1-2-18(12-32-17)35-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-6-31-22;26-21-14-32-24(35-23(21)37-6-9-38-10-7-37)36-33-13-17-1-2-18(12-31-17)34-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-8-39-22;1-34-9-8-27-23(17-34)18-2-4-19(5-3-18)31-21-7-6-20(28-14-21)15-30-33-25-29-16-22(26)24(32-25)35-10-12-36-13-11-35/h2-5,12-15,23,31,35H,6-11,16H2,1H3,(H,33,36,37);2-5,12-15,23,28,32H,6-11,16H2,1H3,(H,30,33,34);1-4,11-14,22,30-31,35H,5-10,15H2,(H,33,36,37);1-4,11-14,22,30,34H,5-10,15H2,(H,32,35,36);2-7,14-16,23,27,31H,8-13,17H2,1H3,(H,29,32,33)/b34-14+;31-14+;34-13+;33-13+;30-15+.
What are the key properties of N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 2669.24 g/mol, XLogP of 16.52, 35 rotatable bonds, 16 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 171706622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).