N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide

C25H24F3N9O — CID 90267849

IUPACN'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide
SMILESCOc1cccc2c(/N=C(\N)CN3CCc4ccc(-c5cnc(N)nc5C(F)(F)F)cc4C3)nc(N)nc12
InChIInChI=1S/C25H24F3N9O/c1-38-18-4-2-3-16-20(18)34-24(31)36-22(16)33-19(29)12-37-8-7-13-5-6-14(9-15(13)11-37)17-10-32-23(30)35-21(17)25(26,27)28/h2-6,9-10H,7-8,11-12H2,1H3,(H2,30,32,35)(H4,29,31,33,34,36)
InChIKeyCWQGDKYDBWEGFB-UHFFFAOYSA-N
MW523.52 g/mol
LogP3.33
Rot. Bonds5

About N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide

N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide (PubChem CID 90267849) has the molecular formula C25H24F3N9O and a molecular weight of 523.52 g/mol. Its IUPAC name is N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide
PubChem CID90267849
Molecular FormulaC25H24F3N9O
Molecular Weight523.52 g/mol
Exact Mass523.21
IUPAC NameN'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide
SMILESCOc1cccc2c(/N=C(\N)CN3CCc4ccc(-c5cnc(N)nc5C(F)(F)F)cc4C3)nc(N)nc12
InChIInChI=1S/C25H24F3N9O/c1-38-18-4-2-3-16-20(18)34-24(31)36-22(16)33-19(29)12-37-8-7-13-5-6-14(9-15(13)11-37)17-10-32-23(30)35-21(17)25(26,27)28/h2-6,9-10H,7-8,11-12H2,1H3,(H2,30,32,35)(H4,29,31,33,34,36)
InChIKeyCWQGDKYDBWEGFB-UHFFFAOYSA-N
XLogP3.33
TPSA154.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide?
The IUPAC name of N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide (CID 90267849) is N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide.
What is the SMILES notation for N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide?
The canonical SMILES for N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide is COc1cccc2c(/N=C(\N)CN3CCc4ccc(-c5cnc(N)nc5C(F)(F)F)cc4C3)nc(N)nc12.
What is the InChIKey of N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide?
The InChIKey is CWQGDKYDBWEGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O/c1-38-18-4-2-3-16-20(18)34-24(31)36-22(16)33-19(29)12-37-8-7-13-5-6-14(9-15(13)11-37)17-10-32-23(30)35-21(17)25(26,27)28/h2-6,9-10H,7-8,11-12H2,1H3,(H2,30,32,35)(H4,29,31,33,34,36).
What are the key properties of N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide?
N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide has a molecular weight of 523.52 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-8-methoxyquinazolin-4-yl)-2-[7-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanimidamide is sourced from PubChem (CID 90267849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).