N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine

C25H16F3N5O — CID 71180182

IUPACN-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cc(-c2cc(F)c3nc(-c4cccnc4)nc(Nc4ccc(F)c(F)c4)c3c2)ccn1
InChIInChI=1S/C25H16F3N5O/c1-34-22-11-14(6-8-30-22)16-9-18-23(21(28)10-16)32-24(15-3-2-7-29-13-15)33-25(18)31-17-4-5-19(26)20(27)12-17/h2-13H,1H3,(H,31,32,33)
InChIKeyWYDFJAIEVKWZJK-UHFFFAOYSA-N
MW459.43 g/mol
LogP5.92
Rot. Bonds5

About N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine

N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71180182) has the molecular formula C25H16F3N5O and a molecular weight of 459.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71180182
Molecular FormulaC25H16F3N5O
Molecular Weight459.43 g/mol
Exact Mass459.13
IUPAC NameN-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cc(-c2cc(F)c3nc(-c4cccnc4)nc(Nc4ccc(F)c(F)c4)c3c2)ccn1
InChIInChI=1S/C25H16F3N5O/c1-34-22-11-14(6-8-30-22)16-9-18-23(21(28)10-16)32-24(15-3-2-7-29-13-15)33-25(18)31-17-4-5-19(26)20(27)12-17/h2-13H,1H3,(H,31,32,33)
InChIKeyWYDFJAIEVKWZJK-UHFFFAOYSA-N
XLogP5.92
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine (CID 71180182) is N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine is COc1cc(-c2cc(F)c3nc(-c4cccnc4)nc(Nc4ccc(F)c(F)c4)c3c2)ccn1.
What is the InChIKey of N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is WYDFJAIEVKWZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O/c1-34-22-11-14(6-8-30-22)16-9-18-23(21(28)10-16)32-24(15-3-2-7-29-13-15)33-25(18)31-17-4-5-19(26)20(27)12-17/h2-13H,1H3,(H,31,32,33).
What are the key properties of N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine?
N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 459.43 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-8-fluoro-6-(2-methoxy-4-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71180182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).