4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide

C27H25N7O3 — CID 71227074

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(OC)c2)c2c(N)nccn12
InChIInChI=1S/C27H25N7O3/c1-3-7-22(35)33-14-6-8-19(33)26-32-23(24-25(28)30-13-15-34(24)26)17-10-11-18(20(16-17)37-2)27(36)31-21-9-4-5-12-29-21/h4-5,9-13,15-16,19H,6,8,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t19-/m0/s1
InChIKeyNOPVPPWQQRUCFC-IBGZPJMESA-N
MW495.54 g/mol
LogP3.32
Rot. Bonds5

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide (PubChem CID 71227074) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
PubChem CID71227074
Molecular FormulaC27H25N7O3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(OC)c2)c2c(N)nccn12
InChIInChI=1S/C27H25N7O3/c1-3-7-22(35)33-14-6-8-19(33)26-32-23(24-25(28)30-13-15-34(24)26)17-10-11-18(20(16-17)37-2)27(36)31-21-9-4-5-12-29-21/h4-5,9-13,15-16,19H,6,8,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t19-/m0/s1
InChIKeyNOPVPPWQQRUCFC-IBGZPJMESA-N
XLogP3.32
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide (CID 71227074) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(OC)c2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
The InChIKey is NOPVPPWQQRUCFC-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25N7O3/c1-3-7-22(35)33-14-6-8-19(33)26-32-23(24-25(28)30-13-15-34(24)26)17-10-11-18(20(16-17)37-2)27(36)31-21-9-4-5-12-29-21/h4-5,9-13,15-16,19H,6,8,14H2,1-2H3,(H2,28,30)(H,29,31,36)/t19-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide has a molecular weight of 495.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 71227074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).