N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine

C26H19FIN5O — CID 89418762

IUPACN-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(CI)c4)c3c2)ccn1
InChIInChI=1S/C26H19FIN5O/c1-34-24-13-17(8-10-30-24)16-4-7-23-21(12-16)26(31-20-5-6-22(27)19(11-20)14-28)33-25(32-23)18-3-2-9-29-15-18/h2-13,15H,14H2,1H3,(H,31,32,33)
InChIKeyVPKCLAKATLHZRN-UHFFFAOYSA-N
MW563.37 g/mol
LogP6.58
Rot. Bonds6

About N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine

N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 89418762) has the molecular formula C26H19FIN5O and a molecular weight of 563.37 g/mol. Its IUPAC name is N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID89418762
Molecular FormulaC26H19FIN5O
Molecular Weight563.37 g/mol
Exact Mass563.06
IUPAC NameN-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(CI)c4)c3c2)ccn1
InChIInChI=1S/C26H19FIN5O/c1-34-24-13-17(8-10-30-24)16-4-7-23-21(12-16)26(31-20-5-6-22(27)19(11-20)14-28)33-25(32-23)18-3-2-9-29-15-18/h2-13,15H,14H2,1H3,(H,31,32,33)
InChIKeyVPKCLAKATLHZRN-UHFFFAOYSA-N
XLogP6.58
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.37
LogP ≤ 56.58
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 N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine (CID 89418762) is N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine is COc1cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(CI)c4)c3c2)ccn1.
What is the InChIKey of N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is VPKCLAKATLHZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FIN5O/c1-34-24-13-17(8-10-30-24)16-4-7-23-21(12-16)26(31-20-5-6-22(27)19(11-20)14-28)33-25(32-23)18-3-2-9-29-15-18/h2-13,15H,14H2,1H3,(H,31,32,33).
What are the key properties of N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 563.37 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(iodomethyl)phenyl]-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 89418762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).