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

C26H24N8O2 — CID 146177113

IUPAC4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H24N8O2/c1-2-20(35)34-17-13-18(30-14-17)22(34)25-32-21(23-24(27)29-11-12-33(23)25)15-6-8-16(9-7-15)26(36)31-19-5-3-4-10-28-19/h2-12,17-18,22,30H,1,13-14H2,(H2,27,29)(H,28,31,36)/t17?,18-,22?/m0/s1
InChIKeyQCZFRIOYASMUKJ-DKTYTTGXSA-N
MW480.53 g/mol
LogP2.43
Rot. Bonds5

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

4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 146177113) has the molecular formula C26H24N8O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID146177113
Molecular FormulaC26H24N8O2
Molecular Weight480.53 g/mol
Exact Mass480.20
IUPAC Name4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H24N8O2/c1-2-20(35)34-17-13-18(30-14-17)22(34)25-32-21(23-24(27)29-11-12-33(23)25)15-6-8-16(9-7-15)26(36)31-19-5-3-4-10-28-19/h2-12,17-18,22,30H,1,13-14H2,(H2,27,29)(H,28,31,36)/t17?,18-,22?/m0/s1
InChIKeyQCZFRIOYASMUKJ-DKTYTTGXSA-N
XLogP2.43
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.43
H-Bond Donors ≤ 53
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-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[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-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 146177113) is 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[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-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[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-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is QCZFRIOYASMUKJ-DKTYTTGXSA-N. The full InChI is InChI=1S/C26H24N8O2/c1-2-20(35)34-17-13-18(30-14-17)22(34)25-32-21(23-24(27)29-11-12-33(23)25)15-6-8-16(9-7-15)26(36)31-19-5-3-4-10-28-19/h2-12,17-18,22,30H,1,13-14H2,(H2,27,29)(H,28,31,36)/t17?,18-,22?/m0/s1.
What are the key properties of 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 480.53 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 146177113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).