4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol

C25H15F3N4O2 — CID 71180149

IUPAC4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol
SMILESOc1ccc(-c2cc(F)c3nc(-c4cccnc4)nc(Nc4ccc(F)c(F)c4)c3c2)cc1O
InChIInChI=1S/C25H15F3N4O2/c26-18-5-4-16(11-19(18)27)30-25-17-8-15(13-3-6-21(33)22(34)10-13)9-20(28)23(17)31-24(32-25)14-2-1-7-29-12-14/h1-12,33-34H,(H,30,31,32)
InChIKeyHXKHVNDBMPWLFX-UHFFFAOYSA-N
MW460.42 g/mol
LogP5.93
Rot. Bonds4

About 4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol

4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol (PubChem CID 71180149) has the molecular formula C25H15F3N4O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol
PubChem CID71180149
Molecular FormulaC25H15F3N4O2
Molecular Weight460.42 g/mol
Exact Mass460.11
IUPAC Name4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol
SMILESOc1ccc(-c2cc(F)c3nc(-c4cccnc4)nc(Nc4ccc(F)c(F)c4)c3c2)cc1O
InChIInChI=1S/C25H15F3N4O2/c26-18-5-4-16(11-19(18)27)30-25-17-8-15(13-3-6-21(33)22(34)10-13)9-20(28)23(17)31-24(32-25)14-2-1-7-29-12-14/h1-12,33-34H,(H,30,31,32)
InChIKeyHXKHVNDBMPWLFX-UHFFFAOYSA-N
XLogP5.93
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol?
The IUPAC name of 4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol (CID 71180149) is 4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol?
The canonical SMILES for 4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol is Oc1ccc(-c2cc(F)c3nc(-c4cccnc4)nc(Nc4ccc(F)c(F)c4)c3c2)cc1O.
What is the InChIKey of 4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol?
The InChIKey is HXKHVNDBMPWLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N4O2/c26-18-5-4-16(11-19(18)27)30-25-17-8-15(13-3-6-21(33)22(34)10-13)9-20(28)23(17)31-24(32-25)14-2-1-7-29-12-14/h1-12,33-34H,(H,30,31,32).
What are the key properties of 4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol?
4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol has a molecular weight of 460.42 g/mol, XLogP of 5.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluoroanilino)-8-fluoro-2-pyridin-3-ylquinazolin-6-yl]benzene-1,2-diol is sourced from PubChem (CID 71180149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).