4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide

C26H26N6O3 — CID 71226655

IUPAC4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide
SMILESCC=CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)NC3C=CC=CO3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H26N6O3/c1-2-6-21(33)31-14-5-7-19(31)25-30-22(23-24(27)28-13-15-32(23)25)17-9-11-18(12-10-17)26(34)29-20-8-3-4-16-35-20/h2-4,6,8-13,15-16,19-20H,5,7,14H2,1H3,(H2,27,28)(H,29,34)
InChIKeyMDLYWKOIZITUKK-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.37
Rot. Bonds5

About 4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide

4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide (PubChem CID 71226655) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide
PubChem CID71226655
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide
SMILESCC=CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)NC3C=CC=CO3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H26N6O3/c1-2-6-21(33)31-14-5-7-19(31)25-30-22(23-24(27)28-13-15-32(23)25)17-9-11-18(12-10-17)26(34)29-20-8-3-4-16-35-20/h2-4,6,8-13,15-16,19-20H,5,7,14H2,1H3,(H2,27,28)(H,29,34)
InChIKeyMDLYWKOIZITUKK-UHFFFAOYSA-N
XLogP3.37
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[8-amino-3-[(2S)-1-but-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 123914394
4-[8-amino-3-[(2S)-1-[(E)-but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71607919
(E)-1-[(2S)-2-[8-amino-1-[3-methyl-4-(2-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 139304023
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
4-[8-amino-3-[(2S)-1-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123352731
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
CID 139304195
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
4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 71607802
4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide
CID 90186243
4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
CID 138709806
4-[3-[(2S)-1-acetylpiperidin-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(1,2-oxazol-3-yl)benzamide
CID 71234097

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide?
The IUPAC name of 4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide (CID 71226655) is 4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide.
What is the SMILES notation for 4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide?
The canonical SMILES for 4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide is CC=CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)NC3C=CC=CO3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide?
The InChIKey is MDLYWKOIZITUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-2-6-21(33)31-14-5-7-19(31)25-30-22(23-24(27)28-13-15-32(23)25)17-9-11-18(12-10-17)26(34)29-20-8-3-4-16-35-20/h2-4,6,8-13,15-16,19-20H,5,7,14H2,1H3,(H2,27,28)(H,29,34).
What are the key properties of 4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide?
4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide has a molecular weight of 470.53 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(1-but-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(2H-pyran-2-yl)benzamide is sourced from PubChem (CID 71226655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).