5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one

C21H24F3N5O3S2 — CID 169025873

About 5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one

5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one (PubChem CID 169025873) has the molecular formula C21H24F3N5O3S2 and a molecular weight of 515.58 g/mol. Its IUPAC name is 5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one.

Molecular Properties

• Compound Name: 5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
• PubChem CID: 169025873
• Molecular Formula: C21H24F3N5O3S2
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.13
• IUPAC Name: 5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
• SMILES: CN1CC2(CC2)c2sc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cc2C1=O
• InChI: InChI=1S/C21H24F3N5O3S2/c1-28-11-20(5-6-20)17-13(18(28)30)9-15(33-17)16-14(21(22,23)24)10-25-19(27-16)26-12-3-7-29(8-4-12)34(2,31)32/h9-10,12H,3-8,11H2,1-2H3,(H,25,26,27)
• InChIKey: NOVCZUMXRCBNGJ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one?

The IUPAC name of 5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one (CID 169025873) is 5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one.

What is the SMILES notation for 5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one?

The canonical SMILES for 5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one is CN1CC2(CC2)c2sc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cc2C1=O.

What is the InChIKey of 5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one?

The InChIKey is NOVCZUMXRCBNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3S2/c1-28-11-20(5-6-20)17-13(18(28)30)9-15(33-17)16-14(21(22,23)24)10-25-19(27-16)26-12-3-7-29(8-4-12)34(2,31)32/h9-10,12H,3-8,11H2,1-2H3,(H,25,26,27).

What are the key properties of 5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one?

5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one has a molecular weight of 515.58 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one is sourced from PubChem (CID 169025873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).