7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine

C26H22ClF2N5 — CID 156800700

IUPAC7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine
SMILES[H]/N=C(\C(F)F)n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C4CC4)cc3)c2)c2ccc(Cl)cc21
InChIInChI=1S/C26H22ClF2N5/c1-33(20-4-2-3-18(13-20)17-9-7-16(8-10-17)15-5-6-15)25-21-12-11-19(27)14-22(21)34(26(31)32-25)24(30)23(28)29/h2-4,7-15,23,30-31H,5-6H2,1H3/b30-24+,31-26+
InChIKeyLJRDBLWKQQGNDQ-NHHSOPJBSA-N
MW477.95 g/mol
LogP6.57
Rot. Bonds5

About 7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine

7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine (PubChem CID 156800700) has the molecular formula C26H22ClF2N5 and a molecular weight of 477.95 g/mol. Its IUPAC name is 7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine
PubChem CID156800700
Molecular FormulaC26H22ClF2N5
Molecular Weight477.95 g/mol
Exact Mass477.15
IUPAC Name7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine
SMILES[H]/N=C(\C(F)F)n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C4CC4)cc3)c2)c2ccc(Cl)cc21
InChIInChI=1S/C26H22ClF2N5/c1-33(20-4-2-3-18(13-20)17-9-7-16(8-10-17)15-5-6-15)25-21-12-11-19(27)14-22(21)34(26(31)32-25)24(30)23(28)29/h2-4,7-15,23,30-31H,5-6H2,1H3/b30-24+,31-26+
InChIKeyLJRDBLWKQQGNDQ-NHHSOPJBSA-N
XLogP6.57
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 56.57
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 7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine with MolForge

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Related Compounds

US11845723, Example 368
CID 165380291
4-(Dimethylamino)-7-chloro-1-[3-(3-phenylpropyl)phenyl]hydroquinazolin-2-one
CID 147747487
7-Chloro-1-(3-cyclopropylphenyl)-4-(methylamino)hydroquinazolin-2-one
CID 156514213
US11845723, Example 574
CID 165380634
7-chloro-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine
CID 71193128
N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine
CID 142125708
N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine
CID 142126587
N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine
CID 142128203
N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 156557241
7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 156557378
7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine
CID 156557790
8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800802

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine?
The IUPAC name of 7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine (CID 156800700) is 7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine is [H]/N=C(\C(F)F)n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(C4CC4)cc3)c2)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine?
The InChIKey is LJRDBLWKQQGNDQ-NHHSOPJBSA-N. The full InChI is InChI=1S/C26H22ClF2N5/c1-33(20-4-2-3-18(13-20)17-9-7-16(8-10-17)15-5-6-15)25-21-12-11-19(27)14-22(21)34(26(31)32-25)24(30)23(28)29/h2-4,7-15,23,30-31H,5-6H2,1H3/b30-24+,31-26+.
What are the key properties of 7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine?
7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine has a molecular weight of 477.95 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine is sourced from PubChem (CID 156800700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).