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

C21H23FN6OS — CID 92617394

IUPAC[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H23FN6OS/c1-13-19(30-26-25-13)20(29)28-10-4-5-15(12-28)18-17(11-23-21(24-18)27(2)3)14-6-8-16(22)9-7-14/h6-9,11,15H,4-5,10,12H2,1-3H3/t15-/m1/s1
InChIKeyYHPZAZICUZVBSR-OAHLLOKOSA-N
MW426.52 g/mol
LogP3.53
Rot. Bonds4

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

[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 92617394) has the molecular formula C21H23FN6OS and a molecular weight of 426.52 g/mol. Its IUPAC name is [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID92617394
Molecular FormulaC21H23FN6OS
Molecular Weight426.52 g/mol
Exact Mass426.16
IUPAC Name[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H23FN6OS/c1-13-19(30-26-25-13)20(29)28-10-4-5-15(12-28)18-17(11-23-21(24-18)27(2)3)14-6-8-16(22)9-7-14/h6-9,11,15H,4-5,10,12H2,1-3H3/t15-/m1/s1
InChIKeyYHPZAZICUZVBSR-OAHLLOKOSA-N
XLogP3.53
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-methyl-N-[3-(4-pyridinyl)propyl]-1H-pyrazole-4-carboxamide
CID 42398452
(4-Methyl-1,2,3-thiadiazol-5-yl){4-[4-(trifluoromethyl)-2-pyridyl]piperazino}methanone
CID 2740563
3-(5-methyl-2-pyridinyl)-N-[(2-methylpyrimidin-5-yl)methyl]-5-(4-propan-2-ylthiadiazol-5-yl)benzamide
CID 46213915
3-(5-methyl-2-pyridinyl)-N-[(5-methylpyrimidin-2-yl)methyl]-5-(4-propan-2-ylthiadiazol-5-yl)benzamide
CID 46830535
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-3-ylethyl)pyrazole-4-carboxamide
CID 42172279
Rel-(2,4-dimethyl-1,3-thiazol-5-YL)[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL]methanone
CID 110876506
N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-4-methylthiadiazole-5-carboxamide
CID 26316160
N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylthiadiazole-5-carboxamide
CID 26327537
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 42166000
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-(2-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 42277112
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-yl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 42325240
1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 42397555

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 92617394) is [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1.
What is the InChIKey of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is YHPZAZICUZVBSR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23FN6OS/c1-13-19(30-26-25-13)20(29)28-10-4-5-15(12-28)18-17(11-23-21(24-18)27(2)3)14-6-8-16(22)9-7-14/h6-9,11,15H,4-5,10,12H2,1-3H3/t15-/m1/s1.
What are the key properties of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 426.52 g/mol, XLogP of 3.53, 4 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]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 92617394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).