6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine

C26H19ClFIN4 — CID 135127762

IUPAC6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESFc1ccc(Nc2nc(-c3cccnc3)nc3ccc(C4C=CC=C(Cl)C4)cc23)cc1CI
InChIInChI=1S/C26H19ClFIN4/c27-20-5-1-3-16(11-20)17-6-9-24-22(13-17)26(31-21-7-8-23(28)19(12-21)14-29)33-25(32-24)18-4-2-10-30-15-18/h1-10,12-13,15-16H,11,14H2,(H,31,32,33)
InChIKeyMLPXWKFGJOFIPH-UHFFFAOYSA-N
MW568.82 g/mol
LogP7.68
Rot. Bonds5

About 6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine

6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 135127762) has the molecular formula C26H19ClFIN4 and a molecular weight of 568.82 g/mol. Its IUPAC name is 6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound Name6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine
PubChem CID135127762
Molecular FormulaC26H19ClFIN4
Molecular Weight568.82 g/mol
Exact Mass568.03
IUPAC Name6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESFc1ccc(Nc2nc(-c3cccnc3)nc3ccc(C4C=CC=C(Cl)C4)cc23)cc1CI
InChIInChI=1S/C26H19ClFIN4/c27-20-5-1-3-16(11-20)17-6-9-24-22(13-17)26(31-21-7-8-23(28)19(12-21)14-29)33-25(32-24)18-4-2-10-30-15-18/h1-10,12-13,15-16H,11,14H2,(H,31,32,33)
InChIKeyMLPXWKFGJOFIPH-UHFFFAOYSA-N
XLogP7.68
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.82
LogP ≤ 57.68
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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Frequently Asked Questions

What is the IUPAC name of 6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of 6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine (CID 135127762) is 6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for 6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for 6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine is Fc1ccc(Nc2nc(-c3cccnc3)nc3ccc(C4C=CC=C(Cl)C4)cc23)cc1CI.
What is the InChIKey of 6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is MLPXWKFGJOFIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFIN4/c27-20-5-1-3-16(11-20)17-6-9-24-22(13-17)26(31-21-7-8-23(28)19(12-21)14-29)33-25(32-24)18-4-2-10-30-15-18/h1-10,12-13,15-16H,11,14H2,(H,31,32,33).
What are the key properties of 6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine?
6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 568.82 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chlorocyclohexa-2,4-dien-1-yl)-N-[4-fluoro-3-(iodomethyl)phenyl]-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 135127762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).