2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide

C23H22F3N5O3 — CID 122297414

IUPAC2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCOc1c(F)c(F)cc(C(=O)Nc2ccc(Nc3cc(N4CCOCC4)nc(C)n3)cc2)c1F
InChIInChI=1S/C23H22F3N5O3/c1-13-27-18(12-19(28-13)31-7-9-34-10-8-31)29-14-3-5-15(6-4-14)30-23(32)16-11-17(24)21(26)22(33-2)20(16)25/h3-6,11-12H,7-10H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyIPQYBKNIXLYMQD-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.04
Rot. Bonds6

About 2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide

2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide (PubChem CID 122297414) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
PubChem CID122297414
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
SMILESCOc1c(F)c(F)cc(C(=O)Nc2ccc(Nc3cc(N4CCOCC4)nc(C)n3)cc2)c1F
InChIInChI=1S/C23H22F3N5O3/c1-13-27-18(12-19(28-13)31-7-9-34-10-8-31)29-14-3-5-15(6-4-14)30-23(32)16-11-17(24)21(26)22(33-2)20(16)25/h3-6,11-12H,7-10H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyIPQYBKNIXLYMQD-UHFFFAOYSA-N
XLogP4.04
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 122340857
1-(2-fluorophenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748155
2-(2-fluorophenyl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122297387
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748054
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 46267998
2-(4-fluorophenyl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122297275
2-fluoro-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 46267964
1-(2,4-dimethoxyphenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50753225
5-chloro-2-methoxy-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748451
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 122297260
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-phenoxypropanamide
CID 122297268
methyl 3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112869947

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The IUPAC name of 2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide (CID 122297414) is 2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for 2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The canonical SMILES for 2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide is COc1c(F)c(F)cc(C(=O)Nc2ccc(Nc3cc(N4CCOCC4)nc(C)n3)cc2)c1F.
What is the InChIKey of 2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide?
The InChIKey is IPQYBKNIXLYMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-13-27-18(12-19(28-13)31-7-9-34-10-8-31)29-14-3-5-15(6-4-14)30-23(32)16-11-17(24)21(26)22(33-2)20(16)25/h3-6,11-12H,7-10H2,1-2H3,(H,30,32)(H,27,28,29).
What are the key properties of 2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide?
2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide has a molecular weight of 473.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 122297414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).