N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane

C26H30F7N5 — CID 156800458

IUPACN-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane
SMILESCC.CC1(C(F)(F)F)CC1.[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(C)cc(F)c2)c2c(F)cccc21
InChIInChI=1S/C19H17F4N5.C5H7F3.C2H6/c1-10-6-12(20)8-13(7-10)27(9-16(22)23)18-17-14(21)4-3-5-15(17)28(11(2)24)19(25)26-18;1-4(2-3-4)5(6,7)8;1-2/h3-8,16,24-25H,9H2,1-2H3;2-3H2,1H3;1-2H3/b24-11+,25-19+;;
InChIKeyKGJNWAYEIWVTFM-TUZXAOIHSA-N
MW545.55 g/mol
LogP7.73
Rot. Bonds4

About N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane

N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane (PubChem CID 156800458) has the molecular formula C26H30F7N5 and a molecular weight of 545.55 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane
PubChem CID156800458
Molecular FormulaC26H30F7N5
Molecular Weight545.55 g/mol
Exact Mass545.24
IUPAC NameN-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane
SMILESCC.CC1(C(F)(F)F)CC1.[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(C)cc(F)c2)c2c(F)cccc21
InChIInChI=1S/C19H17F4N5.C5H7F3.C2H6/c1-10-6-12(20)8-13(7-10)27(9-16(22)23)18-17-14(21)4-3-5-15(17)28(11(2)24)19(25)26-18;1-4(2-3-4)5(6,7)8;1-2/h3-8,16,24-25H,9H2,1-2H3;2-3H2,1H3;1-2H3/b24-11+,25-19+;;
InChIKeyKGJNWAYEIWVTFM-TUZXAOIHSA-N
XLogP7.73
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane?
The IUPAC name of N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane (CID 156800458) is N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane?
The canonical SMILES for N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane is CC.CC1(C(F)(F)F)CC1.[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(C)cc(F)c2)c2c(F)cccc21.
What is the InChIKey of N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane?
The InChIKey is KGJNWAYEIWVTFM-TUZXAOIHSA-N. The full InChI is InChI=1S/C19H17F4N5.C5H7F3.C2H6/c1-10-6-12(20)8-13(7-10)27(9-16(22)23)18-17-14(21)4-3-5-15(17)28(11(2)24)19(25)26-18;1-4(2-3-4)5(6,7)8;1-2/h3-8,16,24-25H,9H2,1-2H3;2-3H2,1H3;1-2H3/b24-11+,25-19+;;.
What are the key properties of N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane?
N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane has a molecular weight of 545.55 g/mol, XLogP of 7.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane is sourced from PubChem (CID 156800458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).