(2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene

C26H23F2N5O3 — CID 177376236

IUPAC(2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene
SMILESCOc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(F)cc1F
InChIInChI=1S/C26H23F2N5O3/c1-15-20-9-16(11-24(25(20)31-14-30-15)36-19-5-7-35-8-6-19)17-10-23(26(34-2)29-13-17)33-32-22-4-3-18(27)12-21(22)28/h3-4,9-14,19H,5-8H2,1-2H3/b33-32+
InChIKeyJZKUPYURCCEDDL-ULIFNZDWSA-N
MW491.50 g/mol
LogP6.26
Rot. Bonds6

About (2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene

(2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene (PubChem CID 177376236) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene
PubChem CID177376236
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name(2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene
SMILESCOc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(F)cc1F
InChIInChI=1S/C26H23F2N5O3/c1-15-20-9-16(11-24(25(20)31-14-30-15)36-19-5-7-35-8-6-19)17-10-23(26(34-2)29-13-17)33-32-22-4-3-18(27)12-21(22)28/h3-4,9-14,19H,5-8H2,1-2H3/b33-32+
InChIKeyJZKUPYURCCEDDL-ULIFNZDWSA-N
XLogP6.26
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene?
The IUPAC name of (2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene (CID 177376236) is (2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene.
What is the SMILES notation for (2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene?
The canonical SMILES for (2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene is COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene?
The InChIKey is JZKUPYURCCEDDL-ULIFNZDWSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-15-20-9-16(11-24(25(20)31-14-30-15)36-19-5-7-35-8-6-19)17-10-23(26(34-2)29-13-17)33-32-22-4-3-18(27)12-21(22)28/h3-4,9-14,19H,5-8H2,1-2H3/b33-32+.
What are the key properties of (2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene?
(2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene has a molecular weight of 491.50 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene is sourced from PubChem (CID 177376236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).