1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one

C23H21N5O3 — CID 138714090

IUPAC1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CC[C@@H](c2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)nccn23)C1
InChIInChI=1S/C23H21N5O3/c1-4-20(29)27-9-7-16(14-27)23-26-19(21-22(24)25-8-10-28(21)23)6-5-15-11-17(30-2)13-18(12-15)31-3/h1,8,10-13,16H,7,9,14H2,2-3H3,(H2,24,25)/t16-/m1/s1
InChIKeyFNYLFTJPVGZDIW-MRXNPFEDSA-N
MW415.45 g/mol
LogP1.68
Rot. Bonds3

About 1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one

1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one (PubChem CID 138714090) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one
PubChem CID138714090
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CC[C@@H](c2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)nccn23)C1
InChIInChI=1S/C23H21N5O3/c1-4-20(29)27-9-7-16(14-27)23-26-19(21-22(24)25-8-10-28(21)23)6-5-15-11-17(30-2)13-18(12-15)31-3/h1,8,10-13,16H,7,9,14H2,2-3H3,(H2,24,25)/t16-/m1/s1
InChIKeyFNYLFTJPVGZDIW-MRXNPFEDSA-N
XLogP1.68
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;benzyl (3S)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (3S)-3-[8-amino-1-[2-(3,5-dimethylphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;3-chlorobut-1-ene;1-[2-(3,5-dimethylphenyl)ethynyl]-3-[(3S)-pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;1-ethynyl-3-methoxy-5-methylbenzene
CID 159480670
3-piperidin-4-yl-1-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-8-amine;hydrochloride
CID 68712079
(E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 169089437
4-[2-(3,5-dimethoxyphenyl)ethynyl]-2-(1-prop-1-enylpyrrolidin-3-yl)-1,3-thiazole-5-carboxamide
CID 175459247
4-amino-1-[(3S)-1-but-2-ynoylpyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 171409110
3-(1-iodopyrrolidin-3-yl)-1-methylimidazo[1,5-a]pyrazin-8-amine
CID 178092720
4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
CID 174223191
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one
CID 166886320
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-chloropropan-1-one
CID 151350493
1-[3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 175922839
tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 175458771
1-bromo-3-cyclopentylimidazo[1,5-a]pyrazin-8-amine
CID 71222909

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one (CID 138714090) is 1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one is C#CC(=O)N1CC[C@@H](c2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)nccn23)C1.
What is the InChIKey of 1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one?
The InChIKey is FNYLFTJPVGZDIW-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-4-20(29)27-9-7-16(14-27)23-26-19(21-22(24)25-8-10-28(21)23)6-5-15-11-17(30-2)13-18(12-15)31-3/h1,8,10-13,16H,7,9,14H2,2-3H3,(H2,24,25)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one?
1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one has a molecular weight of 415.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[8-amino-1-[2-(3,5-dimethoxyphenyl)ethynyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 138714090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).