[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C26H26FN7O — CID 129458605

IUPAC[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1
InChIInChI=1S/C26H26FN7O/c1-32(2)26-28-14-23(18-8-10-21(27)11-9-18)24(31-26)20-6-4-12-33(15-20)25(35)19-5-3-7-22(13-19)34-16-29-30-17-34/h3,5,7-11,13-14,16-17,20H,4,6,12,15H2,1-2H3/t20-/m1/s1
InChIKeyULTPVVBTOMHYMX-HXUWFJFHSA-N
MW471.54 g/mol
LogP3.95
Rot. Bonds5

About [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 129458605) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID129458605
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1
InChIInChI=1S/C26H26FN7O/c1-32(2)26-28-14-23(18-8-10-21(27)11-9-18)24(31-26)20-6-4-12-33(15-20)25(35)19-5-3-7-22(13-19)34-16-29-30-17-34/h3,5,7-11,13-14,16-17,20H,4,6,12,15H2,1-2H3/t20-/m1/s1
InChIKeyULTPVVBTOMHYMX-HXUWFJFHSA-N
XLogP3.95
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopentyl-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110266500
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 92617549
[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110266569
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92617388
1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92618082
[3-(dimethylamino)phenyl]-[3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 110255959
1-[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617358
[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110266472
[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 110266511
methyl 2-[5-(4-fluorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45172998
4-[4-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92617488
[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 92618135

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 129458605) is [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1.
What is the InChIKey of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is ULTPVVBTOMHYMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-32(2)26-28-14-23(18-8-10-21(27)11-9-18)24(31-26)20-6-4-12-33(15-20)25(35)19-5-3-7-22(13-19)34-16-29-30-17-34/h3,5,7-11,13-14,16-17,20H,4,6,12,15H2,1-2H3/t20-/m1/s1.
What are the key properties of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 471.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 129458605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).