[2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone

C22H26N6O2S — CID 170507373

IUPAC[2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
SMILESCCc1[nH]nc(C(=O)N2CCC3(CC2)OCCc2sc(-c4cnc(N)cn4)cc23)c1C
InChIInChI=1S/C22H26N6O2S/c1-3-15-13(2)20(27-26-15)21(29)28-7-5-22(6-8-28)14-10-18(31-17(14)4-9-30-22)16-11-25-19(23)12-24-16/h10-12H,3-9H2,1-2H3,(H2,23,25)(H,26,27)
InChIKeyUMXMZRQJZUUVJI-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.09
Rot. Bonds3

About [2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone

[2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 170507373) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is [2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
PubChem CID170507373
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name[2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
SMILESCCc1[nH]nc(C(=O)N2CCC3(CC2)OCCc2sc(-c4cnc(N)cn4)cc23)c1C
InChIInChI=1S/C22H26N6O2S/c1-3-15-13(2)20(27-26-15)21(29)28-7-5-22(6-8-28)14-10-18(31-17(14)4-9-30-22)16-11-25-19(23)12-24-16/h10-12H,3-9H2,1-2H3,(H2,23,25)(H,26,27)
InChIKeyUMXMZRQJZUUVJI-UHFFFAOYSA-N
XLogP3.09
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone (CID 170507373) is [2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone is CCc1[nH]nc(C(=O)N2CCC3(CC2)OCCc2sc(-c4cnc(N)cn4)cc23)c1C.
What is the InChIKey of [2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is UMXMZRQJZUUVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-3-15-13(2)20(27-26-15)21(29)28-7-5-22(6-8-28)14-10-18(31-17(14)4-9-30-22)16-11-25-19(23)12-24-16/h10-12H,3-9H2,1-2H3,(H2,23,25)(H,26,27).
What are the key properties of [2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone?
[2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 438.56 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 170507373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).