3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine

C26H26N6S — CID 66676601

IUPAC3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCN(C)CC1CC(c2nc(-c3ccc4ccc(-c5cccs5)nc4c3)c3c(N)nccn23)C1
InChIInChI=1S/C26H26N6S/c1-31(2)15-16-12-19(13-16)26-30-23(24-25(27)28-9-10-32(24)26)18-6-5-17-7-8-20(29-21(17)14-18)22-4-3-11-33-22/h3-11,14,16,19H,12-13,15H2,1-2H3,(H2,27,28)
InChIKeyPTOFUBGVEVTDOA-UHFFFAOYSA-N
MW454.60 g/mol
LogP5.31
Rot. Bonds5

About 3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine

3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 66676601) has the molecular formula C26H26N6S and a molecular weight of 454.60 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID66676601
Molecular FormulaC26H26N6S
Molecular Weight454.60 g/mol
Exact Mass454.19
IUPAC Name3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCN(C)CC1CC(c2nc(-c3ccc4ccc(-c5cccs5)nc4c3)c3c(N)nccn23)C1
InChIInChI=1S/C26H26N6S/c1-31(2)15-16-12-19(13-16)26-30-23(24-25(27)28-9-10-32(24)26)18-6-5-17-7-8-20(29-21(17)14-18)22-4-3-11-33-22/h3-11,14,16,19H,12-13,15H2,1-2H3,(H2,27,28)
InChIKeyPTOFUBGVEVTDOA-UHFFFAOYSA-N
XLogP5.31
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine (CID 66676601) is 3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine is CN(C)CC1CC(c2nc(-c3ccc4ccc(-c5cccs5)nc4c3)c3c(N)nccn23)C1.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is PTOFUBGVEVTDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6S/c1-31(2)15-16-12-19(13-16)26-30-23(24-25(27)28-9-10-32(24)26)18-6-5-17-7-8-20(29-21(17)14-18)22-4-3-11-33-22/h3-11,14,16,19H,12-13,15H2,1-2H3,(H2,27,28).
What are the key properties of 3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine?
3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 454.60 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 66676601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).