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

C27H29F3N6OS — CID 176734209

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

5-methyl-2-[2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclobutane]-4-one (PubChem CID 176734209) has the molecular formula C27H29F3N6OS and a molecular weight of 542.63 g/mol. Its IUPAC name is 5-methyl-2-[2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclobutane]-4-one.

Molecular Properties

• Compound Name: 5-methyl-2-[2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclobutane]-4-one
• PubChem CID: 176734209
• Molecular Formula: C27H29F3N6OS
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.21
• IUPAC Name: 5-methyl-2-[2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclobutane]-4-one
• SMILES: CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C4(CCC4)CN(C)C5=O)n3)nc2)CC1
• InChI: InChI=1S/C27H29F3N6OS/c1-35-10-6-16(7-11-35)17-4-5-21(31-13-17)33-25-32-14-19(27(28,29)30)22(34-25)20-12-18-23(38-20)26(8-3-9-26)15-36(2)24(18)37/h4-5,12-14,16H,3,6-11,15H2,1-2H3,(H,31,32,33,34)
• InChIKey: BTCHZTKBHIAZCV-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-methyl-2-[2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclobutane]-4-one (CID 176734209) is 5-methyl-2-[2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclobutane]-4-one.

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

The canonical SMILES for 5-methyl-2-[2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclobutane]-4-one is CN1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C4(CCC4)CN(C)C5=O)n3)nc2)CC1.

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

The InChIKey is BTCHZTKBHIAZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6OS/c1-35-10-6-16(7-11-35)17-4-5-21(31-13-17)33-25-32-14-19(27(28,29)30)22(34-25)20-12-18-23(38-20)26(8-3-9-26)15-36(2)24(18)37/h4-5,12-14,16H,3,6-11,15H2,1-2H3,(H,31,32,33,34).

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

5-methyl-2-[2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclobutane]-4-one has a molecular weight of 542.63 g/mol, XLogP of 5.68, 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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclobutane]-4-one is sourced from PubChem (CID 176734209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).