N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine

C17H19F3N6O2S — CID 126889915

About N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine

N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 126889915) has the molecular formula C17H19F3N6O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
• PubChem CID: 126889915
• Molecular Formula: C17H19F3N6O2S
• Molecular Weight: 428.44 g/mol
• Exact Mass: 428.12
• IUPAC Name: N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
• SMILES: O=S1(=O)CCc2nnc(N3CCC(Nc4cc(C(F)(F)F)ncn4)CC3)cc2C1
• InChI: InChI=1S/C17H19F3N6O2S/c18-17(19,20)14-8-15(22-10-21-14)23-12-1-4-26(5-2-12)16-7-11-9-29(27,28)6-3-13(11)24-25-16/h7-8,10,12H,1-6,9H2,(H,21,22,23)
• InChIKey: VLDHCCNEZFWADU-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.44
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine?

The IUPAC name of N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 126889915) is N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

What is the SMILES notation for N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine?

The canonical SMILES for N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine is O=S1(=O)CCc2nnc(N3CCC(Nc4cc(C(F)(F)F)ncn4)CC3)cc2C1.

What is the InChIKey of N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine?

The InChIKey is VLDHCCNEZFWADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O2S/c18-17(19,20)14-8-15(22-10-21-14)23-12-1-4-26(5-2-12)16-7-11-9-29(27,28)6-3-13(11)24-25-16/h7-8,10,12H,1-6,9H2,(H,21,22,23).

What are the key properties of N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine?

N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 428.44 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-yl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 126889915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).