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

C18H24F6N4O6S — CID 137366507

IUPAC(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2S.2C2HF3O2/c1-10-7-13-12(8-15-10)14(17-9-16-13)11-3-5-18(6-4-11)21(2,19)20;2*3-2(4,5)1(6)7/h9-11,15H,3-8H2,1-2H3;2*(H,6,7)/t10-;;/m1../s1
InChIKeyDBIRUSXYCYHCRD-YQFADDPSSA-N
MW538.47 g/mol
LogP1.92
Rot. Bonds2

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

(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 137366507) has the molecular formula C18H24F6N4O6S and a molecular weight of 538.47 g/mol. Its IUPAC name is (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID137366507
Molecular FormulaC18H24F6N4O6S
Molecular Weight538.47 g/mol
Exact Mass538.13
IUPAC Name(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2S.2C2HF3O2/c1-10-7-13-12(8-15-10)14(17-9-16-13)11-3-5-18(6-4-11)21(2,19)20;2*3-2(4,5)1(6)7/h9-11,15H,3-8H2,1-2H3;2*(H,6,7)/t10-;;/m1../s1
InChIKeyDBIRUSXYCYHCRD-YQFADDPSSA-N
XLogP1.92
TPSA149.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 137366507) is (7R)-7-methyl-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 (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DBIRUSXYCYHCRD-YQFADDPSSA-N. The full InChI is InChI=1S/C14H22N4O2S.2C2HF3O2/c1-10-7-13-12(8-15-10)14(17-9-16-13)11-3-5-18(6-4-11)21(2,19)20;2*3-2(4,5)1(6)7/h9-11,15H,3-8H2,1-2H3;2*(H,6,7)/t10-;;/m1../s1.
What are the key properties of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
(7R)-7-methyl-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 538.47 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-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 137366507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).