7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C14H21FN4O2S — CID 137366416

IUPAC7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CNC(CF)C3)CC1
InChIInChI=1S/C14H21FN4O2S/c1-22(20,21)19-4-2-10(3-5-19)14-12-8-16-11(7-15)6-13(12)17-9-18-14/h9-11,16H,2-8H2,1H3
InChIKeyQENABLDMGJWADR-UHFFFAOYSA-N
MW328.41 g/mol
LogP0.60
Rot. Bonds3

About 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 137366416) has the molecular formula C14H21FN4O2S and a molecular weight of 328.41 g/mol. Its IUPAC name is 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID137366416
Molecular FormulaC14H21FN4O2S
Molecular Weight328.41 g/mol
Exact Mass328.14
IUPAC Name7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CNC(CF)C3)CC1
InChIInChI=1S/C14H21FN4O2S/c1-22(20,21)19-4-2-10(3-5-19)14-12-8-16-11(7-15)6-13(12)17-9-18-14/h9-11,16H,2-8H2,1H3
InChIKeyQENABLDMGJWADR-UHFFFAOYSA-N
XLogP0.60
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 137366416) is 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is CS(=O)(=O)N1CCC(c2ncnc3c2CNC(CF)C3)CC1.
What is the InChIKey of 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is QENABLDMGJWADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O2S/c1-22(20,21)19-4-2-10(3-5-19)14-12-8-16-11(7-15)6-13(12)17-9-18-14/h9-11,16H,2-8H2,1H3.
What are the key properties of 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 328.41 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).