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

C46H45ClF5N11O3 — CID 91154636

IUPACN-(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
SMILESCOc1cc(Nc2cccc(Cl)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.Cc1cc(Nc2cccc(C(F)(F)F)c2)cnc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C23H23ClFN5O2.C23H22F4N6O/c1-31-21-12-19(28-18-4-2-3-17(24)11-18)6-5-16(21)13-26-15-22-27-14-20(25)23(29-22)30-7-9-32-10-8-30;1-15-9-18(31-17-4-2-3-16(10-17)23(25,26)27)11-29-20(15)13-28-14-21-30-12-19(24)22(32-21)33-5-7-34-8-6-33/h2-6,11-14,28H,7-10,15H2,1H3;2-4,9-13,31H,5-8,14H2,1H3/b26-13+;28-13+
InChIKeyICHSTRXDEFSWQS-SEPURNEYSA-N
MW930.38 g/mol
LogP9.01
Rot. Bonds13

About 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

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 (PubChem CID 91154636) has the molecular formula C46H45ClF5N11O3 and a molecular weight of 930.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID91154636
Molecular FormulaC46H45ClF5N11O3
Molecular Weight930.38 g/mol
Exact Mass929.33
IUPAC NameN-(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
SMILESCOc1cc(Nc2cccc(Cl)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.Cc1cc(Nc2cccc(C(F)(F)F)c2)cnc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C23H23ClFN5O2.C23H22F4N6O/c1-31-21-12-19(28-18-4-2-3-17(24)11-18)6-5-16(21)13-26-15-22-27-14-20(25)23(29-22)30-7-9-32-10-8-30;1-15-9-18(31-17-4-2-3-16(10-17)23(25,26)27)11-29-20(15)13-28-14-21-30-12-19(24)22(32-21)33-5-7-34-8-6-33/h2-6,11-14,28H,7-10,15H2,1H3;2-4,9-13,31H,5-8,14H2,1H3/b26-13+;28-13+
InChIKeyICHSTRXDEFSWQS-SEPURNEYSA-N
XLogP9.01
TPSA147.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.38
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(Nc2cccc(Cl)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.Cc1cc(Nc2cccc(C(F)(F)F)c2)cnc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 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?
The InChIKey is ICHSTRXDEFSWQS-SEPURNEYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2.C23H22F4N6O/c1-31-21-12-19(28-18-4-2-3-17(24)11-18)6-5-16(21)13-26-15-22-27-14-20(25)23(29-22)30-7-9-32-10-8-30;1-15-9-18(31-17-4-2-3-16(10-17)23(25,26)27)11-29-20(15)13-28-14-21-30-12-19(24)22(32-21)33-5-7-34-8-6-33/h2-6,11-14,28H,7-10,15H2,1H3;2-4,9-13,31H,5-8,14H2,1H3/b26-13+;28-13+.
What are the key properties of 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?
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 has a molecular weight of 930.38 g/mol, XLogP of 9.01, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91154636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).