N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine

C22H21F2N5 — CID 165380342

IUPACN-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cc(F)cc(C#CC(C)(C)C)c2)c2cc(F)ccc21
InChIInChI=1S/C22H21F2N5/c1-22(2,3)8-7-14-9-16(24)11-17(10-14)28(4)20-18-12-15(23)5-6-19(18)29(13-25)21(26)27-20/h5-6,9-13,25-26H,1-4H3/b25-13+,26-21+
InChIKeyCFKWZGRASJPBAT-LPUPHVAQSA-N
MW393.44 g/mol
LogP4.41
Rot. Bonds3

About N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine

N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine (PubChem CID 165380342) has the molecular formula C22H21F2N5 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
PubChem CID165380342
Molecular FormulaC22H21F2N5
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC NameN-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
SMILES[H]/N=C/n1/c(=N/[H])nc(N(C)c2cc(F)cc(C#CC(C)(C)C)c2)c2cc(F)ccc21
InChIInChI=1S/C22H21F2N5/c1-22(2,3)8-7-14-9-16(24)11-17(10-14)28(4)20-18-12-15(23)5-6-19(18)29(13-25)21(26)27-20/h5-6,9-13,25-26H,1-4H3/b25-13+,26-21+
InChIKeyCFKWZGRASJPBAT-LPUPHVAQSA-N
XLogP4.41
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.41
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156536761
N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 165380741
6-fluoro-2-imino-1-methanimidoyl-4-N,7-N,7-N-trimethyl-4-N-phenylquinazoline-4,7-diamine
CID 165380268
2-imino-1-methanimidoyl-N-methyl-N-phenyl-7-(2-phenylethynyl)quinazolin-4-amine
CID 165380633
1-[2-[3-[(7-chloro-6-fluoro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]ethynyl]cyclopropan-1-ol
CID 165380682
2-imino-1-methanimidoyl-N-methyl-N-phenyl-6-pyridin-4-ylquinazolin-4-amine
CID 156557085
7-ethynyl-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine
CID 165380547
2-imino-1-methanimidoyl-7-methoxy-N-methyl-N-phenylquinazolin-4-amine
CID 156557254
2-[[2-imino-1-methanimidoyl-4-(N-methylanilino)quinazolin-7-yl]amino]ethanol
CID 156557084
2-imino-1-methanimidoyl-8-methoxy-N-methyl-N-phenylquinazolin-4-amine
CID 165380349
8-chloro-N-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 165380770
7-chloro-N-(3-fluoro-5-iodophenyl)-2-imino-1-methanimidoyl-N-(trifluoromethyl)quinazolin-4-amine
CID 156557790

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The IUPAC name of N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine (CID 165380342) is N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine.
What is the SMILES notation for N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The canonical SMILES for N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine is [H]/N=C/n1/c(=N/[H])nc(N(C)c2cc(F)cc(C#CC(C)(C)C)c2)c2cc(F)ccc21.
What is the InChIKey of N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
The InChIKey is CFKWZGRASJPBAT-LPUPHVAQSA-N. The full InChI is InChI=1S/C22H21F2N5/c1-22(2,3)8-7-14-9-16(24)11-17(10-14)28(4)20-18-12-15(23)5-6-19(18)29(13-25)21(26)27-20/h5-6,9-13,25-26H,1-4H3/b25-13+,26-21+.
What are the key properties of N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine?
N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine has a molecular weight of 393.44 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine is sourced from PubChem (CID 165380342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).