6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine

C28H22FIN4O2 — CID 89418761

IUPAC6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cc(OC)cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(CI)c4)c3c2)c1
InChIInChI=1S/C28H22FIN4O2/c1-35-22-11-19(12-23(14-22)36-2)17-5-8-26-24(13-17)28(32-21-6-7-25(29)20(10-21)15-30)34-27(33-26)18-4-3-9-31-16-18/h3-14,16H,15H2,1-2H3,(H,32,33,34)
InChIKeyDAFGRHUJBFECIP-UHFFFAOYSA-N
MW592.41 g/mol
LogP7.19
Rot. Bonds7

About 6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine

6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 89418761) has the molecular formula C28H22FIN4O2 and a molecular weight of 592.41 g/mol. Its IUPAC name is 6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound Name6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine
PubChem CID89418761
Molecular FormulaC28H22FIN4O2
Molecular Weight592.41 g/mol
Exact Mass592.08
IUPAC Name6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cc(OC)cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(CI)c4)c3c2)c1
InChIInChI=1S/C28H22FIN4O2/c1-35-22-11-19(12-23(14-22)36-2)17-5-8-26-24(13-17)28(32-21-6-7-25(29)20(10-21)15-30)34-27(33-26)18-4-3-9-31-16-18/h3-14,16H,15H2,1-2H3,(H,32,33,34)
InChIKeyDAFGRHUJBFECIP-UHFFFAOYSA-N
XLogP7.19
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.41
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of 6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine (CID 89418761) is 6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for 6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for 6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine is COc1cc(OC)cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(CI)c4)c3c2)c1.
What is the InChIKey of 6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is DAFGRHUJBFECIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FIN4O2/c1-35-22-11-19(12-23(14-22)36-2)17-5-8-26-24(13-17)28(32-21-6-7-25(29)20(10-21)15-30)34-27(33-26)18-4-3-9-31-16-18/h3-14,16H,15H2,1-2H3,(H,32,33,34).
What are the key properties of 6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine?
6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 592.41 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethoxyphenyl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 89418761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).