1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C23H26FN5OS — CID 92617650

IUPAC1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3cccc(F)c3)C2)cs1
InChIInChI=1S/C23H26FN5OS/c1-15-26-19(14-31-15)11-21(30)29-9-5-7-17(13-29)22-20(12-25-23(27-22)28(2)3)16-6-4-8-18(24)10-16/h4,6,8,10,12,14,17H,5,7,9,11,13H2,1-3H3/t17-/m1/s1
InChIKeySKAJXBWPQMOCNC-QGZVFWFLSA-N
MW439.56 g/mol
LogP4.06
Rot. Bonds5

About 1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 92617650) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID92617650
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3cccc(F)c3)C2)cs1
InChIInChI=1S/C23H26FN5OS/c1-15-26-19(14-31-15)11-21(30)29-9-5-7-17(13-29)22-20(12-25-23(27-22)28(2)3)16-6-4-8-18(24)10-16/h4,6,8,10,12,14,17H,5,7,9,11,13H2,1-3H3/t17-/m1/s1
InChIKeySKAJXBWPQMOCNC-QGZVFWFLSA-N
XLogP4.06
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110266563
1-[3-(3-fluoroanilino)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 45222417
1-[(3R)-3-(3-fluoroanilino)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 25447576
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
1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617378
1-[(3R)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
CID 95806485
3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 175658170
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110266461
1-[3-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 110266496
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 124964074
5-(3-fluorophenyl)-4-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-N,N-dimethylpyrimidin-2-amine
CID 110266628
1-[(3S)-3-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95806568

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 92617650) is 1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3cccc(F)c3)C2)cs1.
What is the InChIKey of 1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is SKAJXBWPQMOCNC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-15-26-19(14-31-15)11-21(30)29-9-5-7-17(13-29)22-20(12-25-23(27-22)28(2)3)16-6-4-8-18(24)10-16/h4,6,8,10,12,14,17H,5,7,9,11,13H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 439.56 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 92617650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).