4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide

C29H36N6O — CID 123838771

IUPAC4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide
SMILESC=CC=CC(=C)NC(=O)c1ccc(-c2nc(C3CCCN(CC(C)CC)C3)n3ccnc(N)c23)cc1
InChIInChI=1S/C29H36N6O/c1-5-7-9-21(4)32-29(36)23-13-11-22(12-14-23)25-26-27(30)31-15-17-35(26)28(33-25)24-10-8-16-34(19-24)18-20(3)6-2/h5,7,9,11-15,17,20,24H,1,4,6,8,10,16,18-19H2,2-3H3,(H2,30,31)(H,32,36)
InChIKeyRXHYKOCWGGYETE-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.19
Rot. Bonds9

About 4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide

4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide (PubChem CID 123838771) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is 4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide
PubChem CID123838771
Molecular FormulaC29H36N6O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide
SMILESC=CC=CC(=C)NC(=O)c1ccc(-c2nc(C3CCCN(CC(C)CC)C3)n3ccnc(N)c23)cc1
InChIInChI=1S/C29H36N6O/c1-5-7-9-21(4)32-29(36)23-13-11-22(12-14-23)25-26-27(30)31-15-17-35(26)28(33-25)24-10-8-16-34(19-24)18-20(3)6-2/h5,7,9,11-15,17,20,24H,1,4,6,8,10,16,18-19H2,2-3H3,(H2,30,31)(H,32,36)
InChIKeyRXHYKOCWGGYETE-UHFFFAOYSA-N
XLogP5.19
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1H-imidazol-2-yl)benzamide
CID 138601033
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]benzaldehyde
CID 138600992
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyclopropyl-1-methylpyrazol-3-yl)benzamide
CID 138601029
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 138600995
4-[8-amino-3-[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 90323720
4-[8-amino-3-[1-(2,2-difluorobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71222879
4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyrazin-2-ylbenzamide
CID 144510321
ethyl 2-[[3-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 71222924
acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
CID 144510068
4-[8-amino-3-[(3R)-1-(1-hydroxycyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide
CID 71227300
4-[8-amino-3-[1-[[1-(dimethylamino)cyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123956527
4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510170

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide (CID 123838771) is 4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide is C=CC=CC(=C)NC(=O)c1ccc(-c2nc(C3CCCN(CC(C)CC)C3)n3ccnc(N)c23)cc1.
What is the InChIKey of 4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide?
The InChIKey is RXHYKOCWGGYETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O/c1-5-7-9-21(4)32-29(36)23-13-11-22(12-14-23)25-26-27(30)31-15-17-35(26)28(33-25)24-10-8-16-34(19-24)18-20(3)6-2/h5,7,9,11-15,17,20,24H,1,4,6,8,10,16,18-19H2,2-3H3,(H2,30,31)(H,32,36).
What are the key properties of 4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide?
4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide has a molecular weight of 484.65 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[1-(2-methylbutyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-hexa-1,3,5-trien-2-ylbenzamide is sourced from PubChem (CID 123838771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).