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

C21H23FN6OS — CID 92618205

IUPAC[4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC(c2nc(N(C)C)ncc2-c2ccccc2F)CC1
InChIInChI=1S/C21H23FN6OS/c1-13-19(30-26-25-13)20(29)28-10-8-14(9-11-28)18-16(12-23-21(24-18)27(2)3)15-6-4-5-7-17(15)22/h4-7,12,14H,8-11H2,1-3H3
InChIKeyBDFMQXFMELIPEW-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.53
Rot. Bonds4

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

[4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 92618205) has the molecular formula C21H23FN6OS and a molecular weight of 426.52 g/mol. Its IUPAC name is [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID92618205
Molecular FormulaC21H23FN6OS
Molecular Weight426.52 g/mol
Exact Mass426.16
IUPAC Name[4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC(c2nc(N(C)C)ncc2-c2ccccc2F)CC1
InChIInChI=1S/C21H23FN6OS/c1-13-19(30-26-25-13)20(29)28-10-8-14(9-11-28)18-16(12-23-21(24-18)27(2)3)15-6-4-5-7-17(15)22/h4-7,12,14H,8-11H2,1-3H3
InChIKeyBDFMQXFMELIPEW-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 92618205) is [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CCC(c2nc(N(C)C)ncc2-c2ccccc2F)CC1.
What is the InChIKey of [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is BDFMQXFMELIPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6OS/c1-13-19(30-26-25-13)20(29)28-10-8-14(9-11-28)18-16(12-23-21(24-18)27(2)3)15-6-4-5-7-17(15)22/h4-7,12,14H,8-11H2,1-3H3.
What are the key properties of [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[4-[2-(dimethylamino)-5-(2-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 [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 92618205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).