4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C17H22F6N4O6S — CID 137366587

IUPAC4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CNCC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O2S.2C2HF3O2/c1-20(18,19)17-6-3-10(4-7-17)13-11-8-14-5-2-12(11)15-9-16-13;2*3-2(4,5)1(6)7/h9-10,14H,2-8H2,1H3;2*(H,6,7)
InChIKeyMFFZDJJNLHMDIY-UHFFFAOYSA-N
MW524.44 g/mol
LogP1.53
Rot. Bonds2

About 4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 137366587) has the molecular formula C17H22F6N4O6S and a molecular weight of 524.44 g/mol. Its IUPAC name is 4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID137366587
Molecular FormulaC17H22F6N4O6S
Molecular Weight524.44 g/mol
Exact Mass524.12
IUPAC Name4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CNCC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O2S.2C2HF3O2/c1-20(18,19)17-6-3-10(4-7-17)13-11-8-14-5-2-12(11)15-9-16-13;2*3-2(4,5)1(6)7/h9-10,14H,2-8H2,1H3;2*(H,6,7)
InChIKeyMFFZDJJNLHMDIY-UHFFFAOYSA-N
XLogP1.53
TPSA149.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 137366587) is 4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is CS(=O)(=O)N1CCC(c2ncnc3c2CNCC3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MFFZDJJNLHMDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S.2C2HF3O2/c1-20(18,19)17-6-3-10(4-7-17)13-11-8-14-5-2-12(11)15-9-16-13;2*3-2(4,5)1(6)7/h9-10,14H,2-8H2,1H3;2*(H,6,7).
What are the key properties of 4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 524.44 g/mol, XLogP of 1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 137366587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).