N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide

C33H32N6O2 — CID 157337758

IUPACN-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide
SMILESCC#CC(=O)NC12CC3CC(C1)CC(c1nc(-c4ccc(C(=O)Cc5ccccn5)cc4)c4c(N)nccn14)(C3)C2
InChIInChI=1S/C33H32N6O2/c1-2-5-27(41)38-33-18-21-14-22(19-33)17-32(16-21,20-33)31-37-28(29-30(34)36-12-13-39(29)31)24-9-7-23(8-10-24)26(40)15-25-6-3-4-11-35-25/h3-4,6-13,21-22H,14-20H2,1H3,(H2,34,36)(H,38,41)
InChIKeyBGAPYPFXVUOTRL-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.53
Rot. Bonds6

About N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide

N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide (PubChem CID 157337758) has the molecular formula C33H32N6O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide
PubChem CID157337758
Molecular FormulaC33H32N6O2
Molecular Weight544.66 g/mol
Exact Mass544.26
IUPAC NameN-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide
SMILESCC#CC(=O)NC12CC3CC(C1)CC(c1nc(-c4ccc(C(=O)Cc5ccccn5)cc4)c4c(N)nccn14)(C3)C2
InChIInChI=1S/C33H32N6O2/c1-2-5-27(41)38-33-18-21-14-22(19-33)17-32(16-21,20-33)31-37-28(29-30(34)36-12-13-39(29)31)24-9-7-23(8-10-24)26(40)15-25-6-3-4-11-35-25/h3-4,6-13,21-22H,14-20H2,1H3,(H2,34,36)(H,38,41)
InChIKeyBGAPYPFXVUOTRL-UHFFFAOYSA-N
XLogP4.53
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[3.1.0]hexan-2-yl]but-2-yn-1-one
CID 159686039
1-[(3R)-2-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6-dimethylpiperidin-1-yl]but-2-yn-1-one
CID 158981431
N-[4-[8-amino-1-[4-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-bicyclo[2.2.1]heptanyl]-2-morpholin-4-ylacetamide
CID 157123997
1-[(1S)-5-acetyl-6-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 159894067
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
1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
CID 157387520
1-[(2R)-2-[8-amino-1-[4-(pyridin-2-ylamino)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methylsulfanylpyrrolidin-1-yl]but-2-yn-1-one
CID 145426628
4-[8-amino-3-[4-[(1-hydroxycyclopropanecarbonyl)amino]-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 167651590
N-[[4-[8-amino-3-[1-[3-(but-2-ynoylamino)propyl]cyclopentyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-2-methoxybenzamide
CID 167063690
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
4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 146530526
4-[8-amino-3-(aminomethyl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226567

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide?
The IUPAC name of N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide (CID 157337758) is N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide.
What is the SMILES notation for N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide?
The canonical SMILES for N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide is CC#CC(=O)NC12CC3CC(C1)CC(c1nc(-c4ccc(C(=O)Cc5ccccn5)cc4)c4c(N)nccn14)(C3)C2.
What is the InChIKey of N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide?
The InChIKey is BGAPYPFXVUOTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O2/c1-2-5-27(41)38-33-18-21-14-22(19-33)17-32(16-21,20-33)31-37-28(29-30(34)36-12-13-39(29)31)24-9-7-23(8-10-24)26(40)15-25-6-3-4-11-35-25/h3-4,6-13,21-22H,14-20H2,1H3,(H2,34,36)(H,38,41).
What are the key properties of N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide?
N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide has a molecular weight of 544.66 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-amino-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-adamantyl]but-2-ynamide is sourced from PubChem (CID 157337758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).