[(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C26H25FN6O2 — CID 118116741

IUPAC[(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cc(-c3ncccn3)ccc2F)c1
InChIInChI=1S/C26H25FN6O2/c1-17-4-7-24(33-30-10-11-31-33)22(12-17)26(34)32-15-18(2)35-16-21(32)14-20-13-19(5-6-23(20)27)25-28-8-3-9-29-25/h3-13,18,21H,14-16H2,1-2H3/t18-,21-/m1/s1
InChIKeyAEIDDRZWBROWDG-WIYYLYMNSA-N
MW472.52 g/mol
LogP3.64
Rot. Bonds5

About [(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118116741) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is [(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118116741
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name[(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cc(-c3ncccn3)ccc2F)c1
InChIInChI=1S/C26H25FN6O2/c1-17-4-7-24(33-30-10-11-31-33)22(12-17)26(34)32-15-18(2)35-16-21(32)14-20-13-19(5-6-23(20)27)25-28-8-3-9-29-25/h3-13,18,21H,14-16H2,1-2H3/t18-,21-/m1/s1
InChIKeyAEIDDRZWBROWDG-WIYYLYMNSA-N
XLogP3.64
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

((1R,5R)-2-(7-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 49798028
(4,4-Difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 90298385
[4-chloro-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone
CID 89560239
(-)-[2-{[3-(4-Fluorophenyl)-1H-pyrazol-1-yl]methyl}-1,3-oxazinan-3-yl][5-methyl-2-(pyrimidin-2-yl)phenyl]methanone
CID 118020586
[(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118117572
(6-(6-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.1]octan-2-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 46883865
((1R,5S)-3-(7-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 49798002
((1S,5R)-3-(7-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 49798003
((1S,5S)-6-(7-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-2-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 49798004
((1R,5R)-6-(7-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-2-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 49798005
((1S,5S)-2-(7-fluoroquinazolin-2-yl)-2,6-diazabicyclo[3.2.2]nonan-6-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 49798029
4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one
CID 150278464

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118116741) is [(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cc(-c3ncccn3)ccc2F)c1.
What is the InChIKey of [(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is AEIDDRZWBROWDG-WIYYLYMNSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-17-4-7-24(33-30-10-11-31-33)22(12-17)26(34)32-15-18(2)35-16-21(32)14-20-13-19(5-6-23(20)27)25-28-8-3-9-29-25/h3-13,18,21H,14-16H2,1-2H3/t18-,21-/m1/s1.
What are the key properties of [(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 472.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-2-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118116741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).