N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile

C23H28FN5O2 — CID 142448049

IUPACN-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile
SMILESC#N.CC(=O)N(c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F)C(C)CC1CCC1
InChIInChI=1S/C22H27FN4O2.CHN/c1-12(8-14-4-3-5-14)27(13(2)28)18-9-16-10-19(26-22(29)15-6-7-15)25-11-17(16)21(24)20(18)23;1-2/h9-12,14-15H,3-8,24H2,1-2H3,(H,25,26,29);1H
InChIKeyFSXQBKPORNJMCI-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.38
Rot. Bonds6

About N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile

N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile (PubChem CID 142448049) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile.

Molecular Properties

Compound NameN-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile
PubChem CID142448049
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC NameN-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile
SMILESC#N.CC(=O)N(c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F)C(C)CC1CCC1
InChIInChI=1S/C22H27FN4O2.CHN/c1-12(8-14-4-3-5-14)27(13(2)28)18-9-16-10-19(26-22(29)15-6-7-15)25-11-17(16)21(24)20(18)23;1-2/h9-12,14-15H,3-8,24H2,1-2H3,(H,25,26,29);1H
InChIKeyFSXQBKPORNJMCI-UHFFFAOYSA-N
XLogP4.38
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[8-amino-7-fluoro-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 142448181
N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)cyclopropanecarboxamide;oxane
CID 142447590
N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 142447902
4-[1-amino-6-(cyclopropanecarbonylamino)-2,7-naphthyridin-3-yl]-3-fluoro-5-methylbenzamide
CID 142447727
N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 142448132
N-[8-amino-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 135344454
[(2S)-2-[[3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-methylamino]propyl] formate
CID 167049931
N-[8-amino-6-(5-propan-2-yl-1H-pyrazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 142448011
trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342878
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 142448089
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342405
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166702389

Frequently Asked Questions

What is the IUPAC name of N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile?
The IUPAC name of N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile (CID 142448049) is N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile.
What is the SMILES notation for N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile?
The canonical SMILES for N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile is C#N.CC(=O)N(c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F)C(C)CC1CCC1.
What is the InChIKey of N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile?
The InChIKey is FSXQBKPORNJMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2.CHN/c1-12(8-14-4-3-5-14)27(13(2)28)18-9-16-10-19(26-22(29)15-6-7-15)25-11-17(16)21(24)20(18)23;1-2/h9-12,14-15H,3-8,24H2,1-2H3,(H,25,26,29);1H.
What are the key properties of N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile?
N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile has a molecular weight of 425.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[acetyl(1-cyclobutylpropan-2-yl)amino]-8-amino-7-fluoroisoquinolin-3-yl]cyclopropanecarboxamide;formonitrile is sourced from PubChem (CID 142448049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).