1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C28H27N5O2 — CID 146255695

IUPAC1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC1c1nc(-c2ccc(OCCc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H27N5O2/c1-2-7-24(34)32-17-6-10-23(32)28-31-25(26-27(29)30-16-18-33(26)28)21-11-13-22(14-12-21)35-19-15-20-8-4-3-5-9-20/h3-5,8-9,11-14,16,18,23H,6,10,15,17,19H2,1H3,(H2,29,30)
InChIKeyNBFBXAQVTNPYPV-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.29
Rot. Bonds6

About 1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 146255695) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID146255695
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC1c1nc(-c2ccc(OCCc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H27N5O2/c1-2-7-24(34)32-17-6-10-23(32)28-31-25(26-27(29)30-16-18-33(26)28)21-11-13-22(14-12-21)35-19-15-20-8-4-3-5-9-20/h3-5,8-9,11-14,16,18,23H,6,10,15,17,19H2,1H3,(H2,29,30)
InChIKeyNBFBXAQVTNPYPV-UHFFFAOYSA-N
XLogP4.29
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[8-amino-1-[4-(pyridin-2-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 146255691
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
CID 139304195
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-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane
CID 142457361
(2S)-2-[8-amino-1-[4-(pyridin-2-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylic acid
CID 146255710
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 126505240
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide
CID 71226325
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyano-2-pyridinyl)benzamide
CID 71225878
1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 130409222
1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 130409223
tert-butyl (2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
CID 141476407
2-[8-amino-1-(6-phenylmethoxy-3-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylic acid
CID 146255681

Frequently Asked Questions

What is the IUPAC name of 1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 146255695) is 1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC1c1nc(-c2ccc(OCCc3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is NBFBXAQVTNPYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-2-7-24(34)32-17-6-10-23(32)28-31-25(26-27(29)30-16-18-33(26)28)21-11-13-22(14-12-21)35-19-15-20-8-4-3-5-9-20/h3-5,8-9,11-14,16,18,23H,6,10,15,17,19H2,1H3,(H2,29,30).
What are the key properties of 1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 465.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 146255695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).