4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C27H25N7O2 — CID 139581775

IUPAC4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H25N7O2/c1-2-21(35)34-19-11-10-18(15-19)23(34)26-32-22(24-25(28)30-13-14-33(24)26)16-6-8-17(9-7-16)27(36)31-20-5-3-4-12-29-20/h2-9,12-14,18-19,23H,1,10-11,15H2,(H2,28,30)(H,29,31,36)/t18-,19+,23-/m0/s1
InChIKeyVSZPBQSEJAPADZ-YYDVJCTNSA-N
MW479.54 g/mol
LogP3.86
Rot. Bonds5

About 4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 139581775) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID139581775
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H25N7O2/c1-2-21(35)34-19-11-10-18(15-19)23(34)26-32-22(24-25(28)30-13-14-33(24)26)16-6-8-17(9-7-16)27(36)31-20-5-3-4-12-29-20/h2-9,12-14,18-19,23H,1,10-11,15H2,(H2,28,30)(H,29,31,36)/t18-,19+,23-/m0/s1
InChIKeyVSZPBQSEJAPADZ-YYDVJCTNSA-N
XLogP3.86
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.86
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)-7-(1-cyclobutylideneprop-2-enyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 135254858
4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 146177282
4-[8-amino-3-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 139581779
4-[8-amino-3-[(2S,5R)-1,6,6-trimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 146177281
4-[8-amino-3-[7-(3-methoxypropanoyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71222978
4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane
CID 165008323
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-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
4-[8-amino-3-[(3R)-morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71225955
4-[8-amino-3-(6-methyl-6-azaspiro[2.5]octan-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 144510125
4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 146508336

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 139581775) is 4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is VSZPBQSEJAPADZ-YYDVJCTNSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-2-21(35)34-19-11-10-18(15-19)23(34)26-32-22(24-25(28)30-13-14-33(24)26)16-6-8-17(9-7-16)27(36)31-20-5-3-4-12-29-20/h2-9,12-14,18-19,23H,1,10-11,15H2,(H2,28,30)(H,29,31,36)/t18-,19+,23-/m0/s1.
What are the key properties of 4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 479.54 g/mol, XLogP of 3.86, 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-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 139581775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).