4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C28H26N8O3 — CID 146177121

IUPAC4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)N(C(C)=O)C2
InChIInChI=1S/C28H26N8O3/c1-3-22(38)36-19-14-20(35(15-19)16(2)37)24(36)27-33-23(25-26(29)31-12-13-34(25)27)17-7-9-18(10-8-17)28(39)32-21-6-4-5-11-30-21/h3-13,19-20,24H,1,14-15H2,2H3,(H2,29,31)(H,30,32,39)/t19?,20-,24?/m0/s1
InChIKeyAWFFXPWUPWWAKU-VIHQBZHPSA-N
MW522.57 g/mol
LogP2.68
Rot. Bonds5

About 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 146177121) has the molecular formula C28H26N8O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID146177121
Molecular FormulaC28H26N8O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)N(C(C)=O)C2
InChIInChI=1S/C28H26N8O3/c1-3-22(38)36-19-14-20(35(15-19)16(2)37)24(36)27-33-23(25-26(29)31-12-13-34(25)27)17-7-9-18(10-8-17)28(39)32-21-6-4-5-11-30-21/h3-13,19-20,24H,1,14-15H2,2H3,(H2,29,31)(H,30,32,39)/t19?,20-,24?/m0/s1
InChIKeyAWFFXPWUPWWAKU-VIHQBZHPSA-N
XLogP2.68
TPSA138.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 146177121) is 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)N(C(C)=O)C2.
What is the InChIKey of 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is AWFFXPWUPWWAKU-VIHQBZHPSA-N. The full InChI is InChI=1S/C28H26N8O3/c1-3-22(38)36-19-14-20(35(15-19)16(2)37)24(36)27-33-23(25-26(29)31-12-13-34(25)27)17-7-9-18(10-8-17)28(39)32-21-6-4-5-11-30-21/h3-13,19-20,24H,1,14-15H2,2H3,(H2,29,31)(H,30,32,39)/t19?,20-,24?/m0/s1.
What are the key properties of 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 522.57 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4S)-5-acetyl-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 146177121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).