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

C28H28N6O2 — CID 135338374

IUPAC4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C)ncc(C)n12
InChIInChI=1S/C28H28N6O2/c1-4-24(35)33-16-8-6-9-22(33)27-32-25(26-19(3)30-17-18(2)34(26)27)20-11-13-21(14-12-20)28(36)31-23-10-5-7-15-29-23/h4-5,7,10-15,17,22H,1,6,8-9,16H2,2-3H3,(H,29,31,36)/t22-/m0/s1
InChIKeyOMYOGHDRWOVQFY-QFIPXVFZSA-N
MW480.57 g/mol
LogP4.90
Rot. Bonds5

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

4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 135338374) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID135338374
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C)ncc(C)n12
InChIInChI=1S/C28H28N6O2/c1-4-24(35)33-16-8-6-9-22(33)27-32-25(26-19(3)30-17-18(2)34(26)27)20-11-13-21(14-12-20)28(36)31-23-10-5-7-15-29-23/h4-5,7,10-15,17,22H,1,6,8-9,16H2,2-3H3,(H,29,31,36)/t22-/m0/s1
InChIKeyOMYOGHDRWOVQFY-QFIPXVFZSA-N
XLogP4.90
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 ≤ 54.90
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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Related Compounds

4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 135337923
3-amino-2-(1-prop-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307452
4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 139465830
4-[1-ethynyl-5-(N'-methylcarbamimidoyl)-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazol-4-yl]-N-pyridin-2-ylbenzamide
CID 155373033
4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 78093791
3-amino-2-[1-(3-methylbut-2-enoyl)piperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307263
4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 123273568
N-(4-methoxy-2-pyridinyl)-4-[8-methyl-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]benzamide
CID 78094037
3-amino-2-[1-[(E)-pent-2-enoyl]piperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307463
3-amino-2-(1-pent-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 175073042
4-[8-amino-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 78131087
3-amino-5-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]-2-(1-prop-2-enoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307277

Frequently Asked Questions

What is the IUPAC name of 4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 135338374) is 4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C)ncc(C)n12.
What is the InChIKey of 4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is OMYOGHDRWOVQFY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-4-24(35)33-16-8-6-9-22(33)27-32-25(26-19(3)30-17-18(2)34(26)27)20-11-13-21(14-12-20)28(36)31-23-10-5-7-15-29-23/h4-5,7,10-15,17,22H,1,6,8-9,16H2,2-3H3,(H,29,31,36)/t22-/m0/s1.
What are the key properties of 4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[5,8-dimethyl-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 480.57 g/mol, XLogP of 4.90, 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-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 135338374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).