N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide

C25H34N4O2S — CID 169140195

About N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide

N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 169140195) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide
• PubChem CID: 169140195
• Molecular Formula: C25H34N4O2S
• Molecular Weight: 454.64 g/mol
• Exact Mass: 454.24
• IUPAC Name: N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide
• SMILES: CCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NC(=O)c3ccnc(C)n3)C2)[C@@H](C)C1
• InChI: InChI=1S/C25H34N4O2S/c1-4-20-13-21-23(32-20)6-10-31-25(21)7-9-29(16(2)14-25)15-18-11-19(12-18)28-24(30)22-5-8-26-17(3)27-22/h5,8,13,16,18-19H,4,6-7,9-12,14-15H2,1-3H3,(H,28,30)/t16-,18?,19?,25+/m0/s1
• InChIKey: DUTPMRCEWJTDLE-GOTUEBQPSA-N
• XLogP: 3.87
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.64
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide?

The IUPAC name of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide (CID 169140195) is N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide.

What is the SMILES notation for N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide?

The canonical SMILES for N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide is CCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NC(=O)c3ccnc(C)n3)C2)[C@@H](C)C1.

What is the InChIKey of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide?

The InChIKey is DUTPMRCEWJTDLE-GOTUEBQPSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-4-20-13-21-23(32-20)6-10-31-25(21)7-9-29(16(2)14-25)15-18-11-19(12-18)28-24(30)22-5-8-26-17(3)27-22/h5,8,13,16,18-19H,4,6-7,9-12,14-15H2,1-3H3,(H,28,30)/t16-,18?,19?,25+/m0/s1.

What are the key properties of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide?

N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 454.64 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 169140195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).