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

C22H25FN6OS — CID 92617694

IUPAC[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN6OS/c1-4-18-20(31-27-26-18)21(30)29-11-5-6-15(13-29)19-17(12-24-22(25-19)28(2)3)14-7-9-16(23)10-8-14/h7-10,12,15H,4-6,11,13H2,1-3H3/t15-/m1/s1
InChIKeyKBBQQXIEKSJUOM-OAHLLOKOSA-N
MW440.55 g/mol
LogP3.78
Rot. Bonds5

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

[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (PubChem CID 92617694) has the molecular formula C22H25FN6OS and a molecular weight of 440.55 g/mol. Its IUPAC name is [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
PubChem CID92617694
Molecular FormulaC22H25FN6OS
Molecular Weight440.55 g/mol
Exact Mass440.18
IUPAC Name[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN6OS/c1-4-18-20(31-27-26-18)21(30)29-11-5-6-15(13-29)19-17(12-24-22(25-19)28(2)3)14-7-9-16(23)10-8-14/h7-10,12,15H,4-6,11,13H2,1-3H3/t15-/m1/s1
InChIKeyKBBQQXIEKSJUOM-OAHLLOKOSA-N
XLogP3.78
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The IUPAC name of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (CID 92617694) is [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The canonical SMILES for [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is CCc1nnsc1C(=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-ethylthiadiazol-5-yl)methanone?
The InChIKey is KBBQQXIEKSJUOM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25FN6OS/c1-4-18-20(31-27-26-18)21(30)29-11-5-6-15(13-29)19-17(12-24-22(25-19)28(2)3)14-7-9-16(23)10-8-14/h7-10,12,15H,4-6,11,13H2,1-3H3/t15-/m1/s1.
What are the key properties of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone has a molecular weight of 440.55 g/mol, XLogP of 3.78, 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]-(4-ethylthiadiazol-5-yl)methanone is sourced from PubChem (CID 92617694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).