N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide

C25H23FN6O — CID 155478279

IUPACN-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C=C3CC(c4cn(C)cn4)C3)ncc2c(N)c1F
InChIInChI=1S/C25H23FN6O/c1-14-3-4-28-10-19(14)18-8-16-9-22(29-11-20(16)25(27)24(18)26)31-23(33)7-15-5-17(6-15)21-12-32(2)13-30-21/h3-4,7-13,17H,5-6,27H2,1-2H3,(H,29,31,33)/b15-7-
InChIKeyBLPMQEJKMITGIC-CHHVJCJISA-N
MW442.50 g/mol
LogP4.50
Rot. Bonds4

About N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide

N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide (PubChem CID 155478279) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide.

Molecular Properties

Compound NameN-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide
PubChem CID155478279
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC NameN-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C=C3CC(c4cn(C)cn4)C3)ncc2c(N)c1F
InChIInChI=1S/C25H23FN6O/c1-14-3-4-28-10-19(14)18-8-16-9-22(29-11-20(16)25(27)24(18)26)31-23(33)7-15-5-17(6-15)21-12-32(2)13-30-21/h3-4,7-13,17H,5-6,27H2,1-2H3,(H,29,31,33)/b15-7-
InChIKeyBLPMQEJKMITGIC-CHHVJCJISA-N
XLogP4.50
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-[3-(3-methyl-1,2,4-triazol-1-yl)cyclobutylidene]acetamide
CID 155477902
trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342878
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342405
N-[8-amino-6-(4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-8-ylidene)acetamide
CID 155478149
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-[4-(1-methylpyrazol-3-yl)cyclohexylidene]acetamide
CID 155477917
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 142448089
(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342998
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 140921651
(1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342329
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide
CID 135342710
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(3-cyano-3-methylcyclobutylidene)acetamide
CID 155478667
4-[2-[[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoethylidene]-N,N-dimethylpiperidine-1-carboxamide
CID 155478306

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide?
The IUPAC name of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide (CID 155478279) is N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide.
What is the SMILES notation for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide?
The canonical SMILES for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide is Cc1ccncc1-c1cc2cc(NC(=O)C=C3CC(c4cn(C)cn4)C3)ncc2c(N)c1F.
What is the InChIKey of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide?
The InChIKey is BLPMQEJKMITGIC-CHHVJCJISA-N. The full InChI is InChI=1S/C25H23FN6O/c1-14-3-4-28-10-19(14)18-8-16-9-22(29-11-20(16)25(27)24(18)26)31-23(33)7-15-5-17(6-15)21-12-32(2)13-30-21/h3-4,7-13,17H,5-6,27H2,1-2H3,(H,29,31,33)/b15-7-.
What are the key properties of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide?
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide has a molecular weight of 442.50 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[3-(1-methylimidazol-4-yl)cyclobutylidene]acetamide is sourced from PubChem (CID 155478279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).