6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine

C23H20FIN4 — CID 170263023

IUPAC6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine
SMILESCCc1ncc(-c2ccc3ncnc(Nc4cccc(C)c4F)c3c2)cc1CI
InChIInChI=1S/C23H20FIN4/c1-3-19-16(11-25)9-17(12-26-19)15-7-8-20-18(10-15)23(28-13-27-20)29-21-6-4-5-14(2)22(21)24/h4-10,12-13H,3,11H2,1-2H3,(H,27,28,29)
InChIKeyNWTZMIXMBQIOAV-UHFFFAOYSA-N
MW498.34 g/mol
LogP6.38
Rot. Bonds5

About 6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine

6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine (PubChem CID 170263023) has the molecular formula C23H20FIN4 and a molecular weight of 498.34 g/mol. Its IUPAC name is 6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine
PubChem CID170263023
Molecular FormulaC23H20FIN4
Molecular Weight498.34 g/mol
Exact Mass498.07
IUPAC Name6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine
SMILESCCc1ncc(-c2ccc3ncnc(Nc4cccc(C)c4F)c3c2)cc1CI
InChIInChI=1S/C23H20FIN4/c1-3-19-16(11-25)9-17(12-26-19)15-7-8-20-18(10-15)23(28-13-27-20)29-21-6-4-5-14(2)22(21)24/h4-10,12-13H,3,11H2,1-2H3,(H,27,28,29)
InChIKeyNWTZMIXMBQIOAV-UHFFFAOYSA-N
XLogP6.38
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.34
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-(3-fluorophenyl)-N-(1H-indazol-4-yl)quinazolin-4-amine
CID 71612330
N-(3-chloro-2-methylphenyl)-6-fluoroquinazolin-4-amine
CID 110434586
3-[[6-(4-chlorophenyl)quinazolin-4-yl]amino]-2,6-difluorophenol
CID 86766693
6,7-dimethyl-N-(2-methylphenyl)quinazolin-4-amine
CID 18685587
6-(4-fluoro-3-methoxyphenyl)-N-(1H-indazol-4-yl)quinazolin-4-amine
CID 71612204
6-chloro-N-(2,3-difluorophenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 166539805
N-(2-fluorophenyl)-6-(1,3-thiazol-5-yl)quinazolin-4-amine
CID 118736896
N-(3-chloro-2-fluorophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine
CID 166538319
N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164978282
N-[2,4-difluoro-3-[[6-[6-(hydroxymethyl)-5-nitro-3-pyridinyl]quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118137170
6-iodo-N-naphthalen-1-ylquinazolin-4-amine
CID 23797713
6-fluoro-N-quinolin-8-ylquinazolin-4-amine
CID 110434591

Frequently Asked Questions

What is the IUPAC name of 6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine?
The IUPAC name of 6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine (CID 170263023) is 6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine is CCc1ncc(-c2ccc3ncnc(Nc4cccc(C)c4F)c3c2)cc1CI.
What is the InChIKey of 6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine?
The InChIKey is NWTZMIXMBQIOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FIN4/c1-3-19-16(11-25)9-17(12-26-19)15-7-8-20-18(10-15)23(28-13-27-20)29-21-6-4-5-14(2)22(21)24/h4-10,12-13H,3,11H2,1-2H3,(H,27,28,29).
What are the key properties of 6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine?
6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine has a molecular weight of 498.34 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-ethyl-5-(iodomethyl)-3-pyridinyl]-N-(2-fluoro-3-methylphenyl)quinazolin-4-amine is sourced from PubChem (CID 170263023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).