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

C28H29N7O2 — CID 166775256

IUPAC4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCCCCC1c1nc(-c2ccc(C(=O)N(C)c3ccccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H29N7O2/c1-3-23(36)34-17-8-4-5-9-21(34)27-32-24(25-26(29)31-16-18-35(25)27)19-11-13-20(14-12-19)28(37)33(2)22-10-6-7-15-30-22/h3,6-7,10-16,18,21H,1,4-5,8-9,17H2,2H3,(H2,29,31)
InChIKeyUSPOSRGMZKFTGP-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.28
Rot. Bonds5

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

4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide (PubChem CID 166775256) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide
PubChem CID166775256
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCCCCC1c1nc(-c2ccc(C(=O)N(C)c3ccccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H29N7O2/c1-3-23(36)34-17-8-4-5-9-21(34)27-32-24(25-26(29)31-16-18-35(25)27)19-11-13-20(14-12-19)28(37)33(2)22-10-6-7-15-30-22/h3,6-7,10-16,18,21H,1,4-5,8-9,17H2,2H3,(H2,29,31)
InChIKeyUSPOSRGMZKFTGP-UHFFFAOYSA-N
XLogP4.28
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
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-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane
CID 142457361
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-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 71607624
1-[(2S)-2-[8-amino-1-[3-methyl-4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 139303509
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-[(E)-but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71607919
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-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 78131293
4-[3-(1-prop-2-enoylpiperidin-2-yl)-8-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 139465830
4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[C-prop-2-enyl-N-[(Z)-4,4,4-trifluorobut-1-enyl]carbonimidoyl]benzamide
CID 166775314
3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-ethylpyrimidin-2-yl)benzamide
CID 151407678
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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide (CID 166775256) is 4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide is C=CC(=O)N1CCCCCC1c1nc(-c2ccc(C(=O)N(C)c3ccccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide?
The InChIKey is USPOSRGMZKFTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-3-23(36)34-17-8-4-5-9-21(34)27-32-24(25-26(29)31-16-18-35(25)27)19-11-13-20(14-12-19)28(37)33(2)22-10-6-7-15-30-22/h3,6-7,10-16,18,21H,1,4-5,8-9,17H2,2H3,(H2,29,31).
What are the key properties of 4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide?
4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide has a molecular weight of 495.59 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(1-prop-2-enoylazepan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 166775256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).