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

C46H46F5N11O3 — CID 91064955

IUPAC6-[(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
SMILESCOc1nc(/C=N/Cc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)F)c1.Cc1cc(Nc2ccccc2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C23H22F4N6O2.C23H24FN5O/c1-34-22-19(30-16-4-2-3-15(11-16)23(25,26)27)6-5-17(31-22)12-28-14-20-29-13-18(24)21(32-20)33-7-9-35-10-8-33;1-17-13-20(27-19-5-3-2-4-6-19)8-7-18(17)14-25-16-22-26-15-21(24)23(28-22)29-9-11-30-12-10-29/h2-6,11-13,30H,7-10,14H2,1H3;2-8,13-15,27H,9-12,16H2,1H3/b28-12+;25-14+
InChIKeyKTKCNQRXXLFSLH-RBZVTYMGSA-N
MW895.94 g/mol
LogP8.36
Rot. Bonds13

About 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

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 (PubChem CID 91064955) has the molecular formula C46H46F5N11O3 and a molecular weight of 895.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID91064955
Molecular FormulaC46H46F5N11O3
Molecular Weight895.94 g/mol
Exact Mass895.37
IUPAC Name6-[(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
SMILESCOc1nc(/C=N/Cc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)F)c1.Cc1cc(Nc2ccccc2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C23H22F4N6O2.C23H24FN5O/c1-34-22-19(30-16-4-2-3-15(11-16)23(25,26)27)6-5-17(31-22)12-28-14-20-29-13-18(24)21(32-20)33-7-9-35-10-8-33;1-17-13-20(27-19-5-3-2-4-6-19)8-7-18(17)14-25-16-22-26-15-21(24)23(28-22)29-9-11-30-12-10-29/h2-6,11-13,30H,7-10,14H2,1H3;2-8,13-15,27H,9-12,16H2,1H3/b28-12+;25-14+
InChIKeyKTKCNQRXXLFSLH-RBZVTYMGSA-N
XLogP8.36
TPSA147.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.94
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-(2-Morpholino-6-(6-phenoxypyridin-3-ylamino)pyrimidin-4-yl)pyrimidin-2-amine
CID 53322731
N6-(6-methoxypyridin-3-yl)-2-morpholino-[4,5'-bipyrimidine]-2',6-diamine
CID 53322732
US20240025922, Example 84
CID 170324461
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 139390054
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390076
7-(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
CID 163290846
6-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-amine
CID 163290871
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-7-yl)quinazoline-2,5-diamine
CID 163290889
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2,3,3-trimethyl-1,4-dihydroisoquinolin-6-yl)quinazoline-2,5-diamine
CID 163291016
6-fluoro-2-N-(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514649
6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514658
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
CID 164514663

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 91064955) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(/C=N/Cc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)F)c1.Cc1cc(Nc2ccccc2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 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?
The InChIKey is KTKCNQRXXLFSLH-RBZVTYMGSA-N. The full InChI is InChI=1S/C23H22F4N6O2.C23H24FN5O/c1-34-22-19(30-16-4-2-3-15(11-16)23(25,26)27)6-5-17(31-22)12-28-14-20-29-13-18(24)21(32-20)33-7-9-35-10-8-33;1-17-13-20(27-19-5-3-2-4-6-19)8-7-18(17)14-25-16-22-26-15-21(24)23(28-22)29-9-11-30-12-10-29/h2-6,11-13,30H,7-10,14H2,1H3;2-8,13-15,27H,9-12,16H2,1H3/b28-12+;25-14+.
What are the key properties of 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?
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 has a molecular weight of 895.94 g/mol, XLogP of 8.36, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91064955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).