methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate

C20H26N4O3S — CID 163315085

IUPACmethyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate
SMILESCOC(=O)CCc1c(C)nc(N)nc1N1CCC2(CC1)OCCc1sccc12
InChIInChI=1S/C20H26N4O3S/c1-13-14(3-4-17(25)26-2)18(23-19(21)22-13)24-9-7-20(8-10-24)15-6-12-28-16(15)5-11-27-20/h6,12H,3-5,7-11H2,1-2H3,(H2,21,22,23)
InChIKeyJMNUXKHYBZQGNJ-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.60
Rot. Bonds4

About methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate

methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate (PubChem CID 163315085) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate
PubChem CID163315085
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Namemethyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate
SMILESCOC(=O)CCc1c(C)nc(N)nc1N1CCC2(CC1)OCCc1sccc12
InChIInChI=1S/C20H26N4O3S/c1-13-14(3-4-17(25)26-2)18(23-19(21)22-13)24-9-7-20(8-10-24)15-6-12-28-16(15)5-11-27-20/h6,12H,3-5,7-11H2,1-2H3,(H2,21,22,23)
InChIKeyJMNUXKHYBZQGNJ-UHFFFAOYSA-N
XLogP2.60
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate?
The IUPAC name of methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate (CID 163315085) is methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate.
What is the SMILES notation for methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate?
The canonical SMILES for methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate is COC(=O)CCc1c(C)nc(N)nc1N1CCC2(CC1)OCCc1sccc12.
What is the InChIKey of methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate?
The InChIKey is JMNUXKHYBZQGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13-14(3-4-17(25)26-2)18(23-19(21)22-13)24-9-7-20(8-10-24)15-6-12-28-16(15)5-11-27-20/h6,12H,3-5,7-11H2,1-2H3,(H2,21,22,23).
What are the key properties of methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate?
methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate has a molecular weight of 402.52 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-methyl-6-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 163315085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).