2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide

C28H28N7O2+ — CID 89389240

IUPAC2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(N)C(c2ccccc2C(=O)Nc2cc(CC)ccn2)=N1
InChIInChI=1S/C28H27N7O2/c1-3-8-25(36)34-15-7-11-22(34)26-23-18-30-14-16-35(23,29)27(33-26)20-9-5-6-10-21(20)28(37)32-24-17-19(4-2)12-13-31-24/h5-6,9-10,12-14,16-18,22H,4,7,11,15,29H2,1-2H3/p+1
InChIKeyKXACAFUZQRXAPY-UHFFFAOYSA-O
MW494.58 g/mol
LogP3.13
Rot. Bonds5

About 2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide

2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide (PubChem CID 89389240) has the molecular formula C28H28N7O2+ and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide
PubChem CID89389240
Molecular FormulaC28H28N7O2+
Molecular Weight494.58 g/mol
Exact Mass494.23
IUPAC Name2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(N)C(c2ccccc2C(=O)Nc2cc(CC)ccn2)=N1
InChIInChI=1S/C28H27N7O2/c1-3-8-25(36)34-15-7-11-22(34)26-23-18-30-14-16-35(23,29)27(33-26)20-9-5-6-10-21(20)28(37)32-24-17-19(4-2)12-13-31-24/h5-6,9-10,12-14,16-18,22H,4,7,11,15,29H2,1-2H3/p+1
InChIKeyKXACAFUZQRXAPY-UHFFFAOYSA-O
XLogP3.13
TPSA113.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide?
The IUPAC name of 2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide (CID 89389240) is 2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide.
What is the SMILES notation for 2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide?
The canonical SMILES for 2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide is CC#CC(=O)N1CCCC1C1=C2C=NC=C[N+]2(N)C(c2ccccc2C(=O)Nc2cc(CC)ccn2)=N1.
What is the InChIKey of 2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide?
The InChIKey is KXACAFUZQRXAPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27N7O2/c1-3-8-25(36)34-15-7-11-22(34)26-23-18-30-14-16-35(23,29)27(33-26)20-9-5-6-10-21(20)28(37)32-24-17-19(4-2)12-13-31-24/h5-6,9-10,12-14,16-18,22H,4,7,11,15,29H2,1-2H3/p+1.
What are the key properties of 2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide?
2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide has a molecular weight of 494.58 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide is sourced from PubChem (CID 89389240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).