4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C28H28N6O2 — CID 135337923

IUPAC4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(C)ncc(C)n23)C1
InChIInChI=1S/C28H28N6O2/c1-4-24(35)33-15-7-8-22(17-33)27-32-25(26-19(3)30-16-18(2)34(26)27)20-10-12-21(13-11-20)28(36)31-23-9-5-6-14-29-23/h4-6,9-14,16,22H,1,7-8,15,17H2,2-3H3,(H,29,31,36)
InChIKeyJROTZMHDRZUCBW-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.55
Rot. Bonds5

About 4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 135337923) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID135337923
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(C)ncc(C)n23)C1
InChIInChI=1S/C28H28N6O2/c1-4-24(35)33-15-7-8-22(17-33)27-32-25(26-19(3)30-16-18(2)34(26)27)20-10-12-21(13-11-20)28(36)31-23-9-5-6-14-29-23/h4-6,9-14,16,22H,1,7-8,15,17H2,2-3H3,(H,29,31,36)
InChIKeyJROTZMHDRZUCBW-UHFFFAOYSA-N
XLogP4.55
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 135337923) is 4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CCCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(C)ncc(C)n23)C1.
What is the InChIKey of 4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is JROTZMHDRZUCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-4-24(35)33-15-7-8-22(17-33)27-32-25(26-19(3)30-16-18(2)34(26)27)20-10-12-21(13-11-20)28(36)31-23-9-5-6-14-29-23/h4-6,9-14,16,22H,1,7-8,15,17H2,2-3H3,(H,29,31,36).
What are the key properties of 4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 480.57 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 135337923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).