6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H27FN4O3S — CID 46160229

IUPAC6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCS(=O)(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(F)cc3)c2C1
InChIInChI=1S/C21H27FN4O3S/c1-3-30(27,28)26-13-10-19-18(14-26)20(29-17-6-4-16(22)5-7-17)24-21(23-19)25-11-8-15(2)9-12-25/h4-7,15H,3,8-14H2,1-2H3
InChIKeyFQKFQHZUDCPCFG-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.35
Rot. Bonds5

About 6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 46160229) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID46160229
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCS(=O)(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(F)cc3)c2C1
InChIInChI=1S/C21H27FN4O3S/c1-3-30(27,28)26-13-10-19-18(14-26)20(29-17-6-4-16(22)5-7-17)24-21(23-19)25-11-8-15(2)9-12-25/h4-7,15H,3,8-14H2,1-2H3
InChIKeyFQKFQHZUDCPCFG-UHFFFAOYSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 46160229) is 6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCS(=O)(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(F)cc3)c2C1.
What is the InChIKey of 6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is FQKFQHZUDCPCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-3-30(27,28)26-13-10-19-18(14-26)20(29-17-6-4-16(22)5-7-17)24-21(23-19)25-11-8-15(2)9-12-25/h4-7,15H,3,8-14H2,1-2H3.
What are the key properties of 6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 434.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-4-(4-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 46160229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).