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

C25H26ClFN4O3S — CID 46072918

IUPAC6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC1CCN(c2nc3c(c(Oc4ccccc4F)n2)CN(S(=O)(=O)c2cccc(Cl)c2)CC3)CC1
InChIInChI=1S/C25H26ClFN4O3S/c1-17-9-12-30(13-10-17)25-28-22-11-14-31(35(32,33)19-6-4-5-18(26)15-19)16-20(22)24(29-25)34-23-8-3-2-7-21(23)27/h2-8,15,17H,9-14,16H2,1H3
InChIKeyZPVWYJZQHKEZLZ-UHFFFAOYSA-N
MW517.03 g/mol
LogP5.04
Rot. Bonds5

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

6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 46072918) has the molecular formula C25H26ClFN4O3S and a molecular weight of 517.03 g/mol. Its IUPAC name is 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID46072918
Molecular FormulaC25H26ClFN4O3S
Molecular Weight517.03 g/mol
Exact Mass516.14
IUPAC Name6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC1CCN(c2nc3c(c(Oc4ccccc4F)n2)CN(S(=O)(=O)c2cccc(Cl)c2)CC3)CC1
InChIInChI=1S/C25H26ClFN4O3S/c1-17-9-12-30(13-10-17)25-28-22-11-14-31(35(32,33)19-6-4-5-18(26)15-19)16-20(22)24(29-25)34-23-8-3-2-7-21(23)27/h2-8,15,17H,9-14,16H2,1H3
InChIKeyZPVWYJZQHKEZLZ-UHFFFAOYSA-N
XLogP5.04
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 46072918) is 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1CCN(c2nc3c(c(Oc4ccccc4F)n2)CN(S(=O)(=O)c2cccc(Cl)c2)CC3)CC1.
What is the InChIKey of 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is ZPVWYJZQHKEZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3S/c1-17-9-12-30(13-10-17)25-28-22-11-14-31(35(32,33)19-6-4-5-18(26)15-19)16-20(22)24(29-25)34-23-8-3-2-7-21(23)27/h2-8,15,17H,9-14,16H2,1H3.
What are the key properties of 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 517.03 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 46072918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).