N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C99H87ClF10N36O4 — CID 172966909

IUPACN-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESCc1cc(-c2ccncn2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ccncn4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4cncnc4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ncccn4)cc3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H23ClFN9O.2C25H21F4N9O.C24H22FN9O/c1-16-10-17(22-4-5-28-15-31-22)11-20(26)23(16)33-19-3-2-18(29-12-19)13-32-35-25-30-14-21(27)24(34-25)36-6-8-37-9-7-36;26-22-14-33-24(36-23(22)38-5-7-39-8-6-38)37-34-13-18-1-2-19(12-32-18)35-17-3-4-20(16-10-30-15-31-11-16)21(9-17)25(27,28)29;26-21-14-32-24(36-23(21)38-7-9-39-10-8-38)37-34-13-17-1-2-18(12-31-17)35-16-3-4-19(20(11-16)25(27,28)29)22-5-6-30-15-33-22;25-21-16-29-24(32-23(21)34-10-12-35-13-11-34)33-30-15-19-6-7-20(14-28-19)31-18-4-2-17(3-5-18)22-26-8-1-9-27-22/h2-5,10-15,33H,6-9H2,1H3,(H,30,34,35);1-4,9-15,35H,5-8H2,(H,33,36,37);1-6,11-15,35H,7-10H2,(H,32,36,37);1-9,14-16,31H,10-13H2,(H,29,32,33)/b32-13+;2*34-13+;30-15+
InChIKeyCDHRXZGSSQJZKB-BLNVMPHXSA-N
MW2070.47 g/mol
LogP16.98
Rot. Bonds28

About N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 172966909) has the molecular formula C99H87ClF10N36O4 and a molecular weight of 2070.47 g/mol. Its IUPAC name is N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID172966909
Molecular FormulaC99H87ClF10N36O4
Molecular Weight2070.47 g/mol
Exact Mass2068.72
IUPAC NameN-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESCc1cc(-c2ccncn2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ccncn4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4cncnc4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ncccn4)cc3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H23ClFN9O.2C25H21F4N9O.C24H22FN9O/c1-16-10-17(22-4-5-28-15-31-22)11-20(26)23(16)33-19-3-2-18(29-12-19)13-32-35-25-30-14-21(27)24(34-25)36-6-8-37-9-7-36;26-22-14-33-24(36-23(22)38-5-7-39-8-6-38)37-34-13-18-1-2-19(12-32-18)35-17-3-4-20(16-10-30-15-31-11-16)21(9-17)25(27,28)29;26-21-14-32-24(36-23(21)38-7-9-39-10-8-38)37-34-13-17-1-2-18(12-31-17)35-16-3-4-19(20(11-16)25(27,28)29)22-5-6-30-15-33-22;25-21-16-29-24(32-23(21)34-10-12-35-13-11-34)33-30-15-19-6-7-20(14-28-19)31-18-4-2-17(3-5-18)22-26-8-1-9-27-22/h2-5,10-15,33H,6-9H2,1H3,(H,30,34,35);1-4,9-15,35H,5-8H2,(H,33,36,37);1-6,11-15,35H,7-10H2,(H,32,36,37);1-9,14-16,31H,10-13H2,(H,29,32,33)/b32-13+;2*34-13+;30-15+
InChIKeyCDHRXZGSSQJZKB-BLNVMPHXSA-N
XLogP16.98
TPSA453.36 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds28
Heavy Atoms150
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002070.47
LogP ≤ 516.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

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-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 172966909) is N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Cc1cc(-c2ccncn2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ccncn4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4cncnc4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ncccn4)cc3)cn2)nc1N1CCOCC1.
What is the InChIKey of N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is CDHRXZGSSQJZKB-BLNVMPHXSA-N. The full InChI is InChI=1S/C25H23ClFN9O.2C25H21F4N9O.C24H22FN9O/c1-16-10-17(22-4-5-28-15-31-22)11-20(26)23(16)33-19-3-2-18(29-12-19)13-32-35-25-30-14-21(27)24(34-25)36-6-8-37-9-7-36;26-22-14-33-24(36-23(22)38-5-7-39-8-6-38)37-34-13-18-1-2-19(12-32-18)35-17-3-4-20(16-10-30-15-31-11-16)21(9-17)25(27,28)29;26-21-14-32-24(36-23(21)38-7-9-39-10-8-38)37-34-13-17-1-2-18(12-31-17)35-16-3-4-19(20(11-16)25(27,28)29)22-5-6-30-15-33-22;25-21-16-29-24(32-23(21)34-10-12-35-13-11-34)33-30-15-19-6-7-20(14-28-19)31-18-4-2-17(3-5-18)22-26-8-1-9-27-22/h2-5,10-15,33H,6-9H2,1H3,(H,30,34,35);1-4,9-15,35H,5-8H2,(H,33,36,37);1-6,11-15,35H,7-10H2,(H,32,36,37);1-9,14-16,31H,10-13H2,(H,29,32,33)/b32-13+;2*34-13+;30-15+.
What are the key properties of N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 2070.47 g/mol, XLogP of 16.98, 28 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 172966909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).