5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide

C20H19N7O2 — CID 135343103

IUPAC5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCNC(=O)c1cc(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)n(C)n1
InChIInChI=1S/C20H19N7O2/c1-23-20(29)16-7-17(27(2)26-16)11-3-10-6-18(24-9-14(10)15(22)5-11)25-19(28)13-4-12(13)8-21/h3,5-7,9,12-13H,4,22H2,1-2H3,(H,23,29)(H,24,25,28)/t12-,13+/m0/s1
InChIKeyLFHVTFMUMYKOIV-QWHCGFSZSA-N
MW389.42 g/mol
LogP1.68
Rot. Bonds4

About 5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide

5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 135343103) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide
PubChem CID135343103
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCNC(=O)c1cc(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)n(C)n1
InChIInChI=1S/C20H19N7O2/c1-23-20(29)16-7-17(27(2)26-16)11-3-10-6-18(24-9-14(10)15(22)5-11)25-19(28)13-4-12(13)8-21/h3,5-7,9,12-13H,4,22H2,1-2H3,(H,23,29)(H,24,25,28)/t12-,13+/m0/s1
InChIKeyLFHVTFMUMYKOIV-QWHCGFSZSA-N
XLogP1.68
TPSA138.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[8-amino-6-(2-methylpyrazolo[3,4-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methylpyrazolo[3,4-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methylpyrazolo[3,4-c]pyridin-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 159760819
N-[8-amino-6-(3-ethyl-1-methyl-6-oxo-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342493
cis-(1R,2R)-N-[8-amino-6-(3-ethyl-1-methyl-6-oxo-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343613
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786
N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921627
cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157437599
cis-(1R,2R)-N-[8-amino-6-(1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 158659510
cis-(1S,2S)-N-[8-amino-6-[2-(2-hydroxyethyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 158323167
cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921526
N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342904
cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161414235
cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921474

Frequently Asked Questions

What is the IUPAC name of 5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of 5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide (CID 135343103) is 5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide is CNC(=O)c1cc(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)n(C)n1.
What is the InChIKey of 5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is LFHVTFMUMYKOIV-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H19N7O2/c1-23-20(29)16-7-17(27(2)26-16)11-3-10-6-18(24-9-14(10)15(22)5-11)25-19(28)13-4-12(13)8-21/h3,5-7,9,12-13H,4,22H2,1-2H3,(H,23,29)(H,24,25,28)/t12-,13+/m0/s1.
What are the key properties of 5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide?
5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-amino-3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 135343103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).