N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide

C22H27N7O2 — CID 123483691

IUPACN'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide
SMILESCOc1cccc2c(/N=C(\N)CN3CCc4ccc(NC(C)O)cc4C3)nc(N)nc12
InChIInChI=1S/C22H27N7O2/c1-13(30)25-16-7-6-14-8-9-29(11-15(14)10-16)12-19(23)26-21-17-4-3-5-18(31-2)20(17)27-22(24)28-21/h3-7,10,13,25,30H,8-9,11-12H2,1-2H3,(H4,23,24,26,27,28)
InChIKeyDJBZUVNWDAZCHU-UHFFFAOYSA-N
MW421.51 g/mol
LogP2.02
Rot. Bonds6

About N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide

N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide (PubChem CID 123483691) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide
PubChem CID123483691
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC NameN'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide
SMILESCOc1cccc2c(/N=C(\N)CN3CCc4ccc(NC(C)O)cc4C3)nc(N)nc12
InChIInChI=1S/C22H27N7O2/c1-13(30)25-16-7-6-14-8-9-29(11-15(14)10-16)12-19(23)26-21-17-4-3-5-18(31-2)20(17)27-22(24)28-21/h3-7,10,13,25,30H,8-9,11-12H2,1-2H3,(H4,23,24,26,27,28)
InChIKeyDJBZUVNWDAZCHU-UHFFFAOYSA-N
XLogP2.02
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(2-amino-8-methoxyquinazolin-4-yl)-3-(azepan-1-yl)-2,2-dimethylpropanimidamide
CID 123295175
N'-(2-amino-8-methoxyquinazolin-4-yl)-3-[2-(2-iminoethyl)-5,6-dihydro-4H-pyrimidin-1-yl]propanimidamide
CID 123395496
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8786713
3-[2-[N'-(2-amino-8-methoxyquinazolin-4-yl)carbamimidoyl]cyclopropyl]-N-methylbenzamide
CID 169151088
3-(2-methoxyphenyl)-N-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
CID 26409001
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[4,5-bis(ethenyl)-1-methylimidazol-2-yl]cyclopropane-1-carboximidamide
CID 169150948
2-[7-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 66712389
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8760829
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8786735
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763

Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide?
The IUPAC name of N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide (CID 123483691) is N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide.
What is the SMILES notation for N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide?
The canonical SMILES for N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide is COc1cccc2c(/N=C(\N)CN3CCc4ccc(NC(C)O)cc4C3)nc(N)nc12.
What is the InChIKey of N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide?
The InChIKey is DJBZUVNWDAZCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-13(30)25-16-7-6-14-8-9-29(11-15(14)10-16)12-19(23)26-21-17-4-3-5-18(31-2)20(17)27-22(24)28-21/h3-7,10,13,25,30H,8-9,11-12H2,1-2H3,(H4,23,24,26,27,28).
What are the key properties of N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide?
N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide has a molecular weight of 421.51 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-(1-hydroxyethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide is sourced from PubChem (CID 123483691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).