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

C14H20F2N4O2S — CID 137366406

IUPAC7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CNC(C(F)F)C3)CC1
InChIInChI=1S/C14H20F2N4O2S/c1-23(21,22)20-4-2-9(3-5-20)13-10-7-17-12(14(15)16)6-11(10)18-8-19-13/h8-9,12,14,17H,2-7H2,1H3
InChIKeyRBIUZAJJOWBHSH-UHFFFAOYSA-N
MW346.40 g/mol
LogP0.89
Rot. Bonds3

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

7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 137366406) has the molecular formula C14H20F2N4O2S and a molecular weight of 346.40 g/mol. Its IUPAC name is 7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID137366406
Molecular FormulaC14H20F2N4O2S
Molecular Weight346.40 g/mol
Exact Mass346.13
IUPAC Name7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CNC(C(F)F)C3)CC1
InChIInChI=1S/C14H20F2N4O2S/c1-23(21,22)20-4-2-9(3-5-20)13-10-7-17-12(14(15)16)6-11(10)18-8-19-13/h8-9,12,14,17H,2-7H2,1H3
InChIKeyRBIUZAJJOWBHSH-UHFFFAOYSA-N
XLogP0.89
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 137366406) is 7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is CS(=O)(=O)N1CCC(c2ncnc3c2CNC(C(F)F)C3)CC1.
What is the InChIKey of 7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is RBIUZAJJOWBHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O2S/c1-23(21,22)20-4-2-9(3-5-20)13-10-7-17-12(14(15)16)6-11(10)18-8-19-13/h8-9,12,14,17H,2-7H2,1H3.
What are the key properties of 7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 346.40 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).