cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

C21H20N6O — CID 135343553

IUPACcis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
SMILESCc1c(N)cncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3CC#N)cc2c1
InChIInChI=1S/C21H20N6O/c1-11-16(8-25-10-19(11)24)13-4-14-7-20(26-9-17(14)18(23)6-13)27-21(28)15-5-12(15)2-3-22/h4,6-10,12,15H,2,5,23-24H2,1H3,(H,26,27,28)/t12-,15-/m1/s1
InChIKeyTXAHICSVTOAZDV-IUODEOHRSA-N
MW372.43 g/mol
LogP3.26
Rot. Bonds4

About cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (PubChem CID 135343553) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
PubChem CID135343553
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Namecis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
SMILESCc1c(N)cncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3CC#N)cc2c1
InChIInChI=1S/C21H20N6O/c1-11-16(8-25-10-19(11)24)13-4-14-7-20(26-9-17(14)18(23)6-13)27-21(28)15-5-12(15)2-3-22/h4,6-10,12,15H,2,5,23-24H2,1H3,(H,26,27,28)/t12-,15-/m1/s1
InChIKeyTXAHICSVTOAZDV-IUODEOHRSA-N
XLogP3.26
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342904
(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 167844823
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 142448089
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-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N-[[(1S)-2-(cyanomethyl)cyclopropyl]methyl]oxamide
CID 155477728
(1S,2S,3R)-N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 157219996
N-[8-amino-6-(4-methyl-6-phenyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135344747
cis-(1R,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135344871
N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135344868
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
cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 142448054
cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135345456

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (CID 135343553) is cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is Cc1c(N)cncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3CC#N)cc2c1.
What is the InChIKey of cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The InChIKey is TXAHICSVTOAZDV-IUODEOHRSA-N. The full InChI is InChI=1S/C21H20N6O/c1-11-16(8-25-10-19(11)24)13-4-14-7-20(26-9-17(14)18(23)6-13)27-21(28)15-5-12(15)2-3-22/h4,6-10,12,15H,2,5,23-24H2,1H3,(H,26,27,28)/t12-,15-/m1/s1.
What are the key properties of cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135343553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).