2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide

C22H18FN5O2 — CID 71180991

IUPAC2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide
SMILESCCOc1ccc2nc(-c3cccnc3F)nc(Nc3ccccc3C(N)=O)c2c1
InChIInChI=1S/C22H18FN5O2/c1-2-30-13-9-10-18-16(12-13)22(26-17-8-4-3-6-14(17)20(24)29)28-21(27-18)15-7-5-11-25-19(15)23/h3-12H,2H2,1H3,(H2,24,29)(H,26,27,28)
InChIKeySZKMHXXSBNQIRW-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.07
Rot. Bonds6

About 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide

2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide (PubChem CID 71180991) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide
PubChem CID71180991
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide
SMILESCCOc1ccc2nc(-c3cccnc3F)nc(Nc3ccccc3C(N)=O)c2c1
InChIInChI=1S/C22H18FN5O2/c1-2-30-13-9-10-18-16(12-13)22(26-17-8-4-3-6-14(17)20(24)29)28-21(27-18)15-7-5-11-25-19(15)23/h3-12H,2H2,1H3,(H2,24,29)(H,26,27,28)
InChIKeySZKMHXXSBNQIRW-UHFFFAOYSA-N
XLogP4.07
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide?
The IUPAC name of 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide (CID 71180991) is 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide is CCOc1ccc2nc(-c3cccnc3F)nc(Nc3ccccc3C(N)=O)c2c1.
What is the InChIKey of 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide?
The InChIKey is SZKMHXXSBNQIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-2-30-13-9-10-18-16(12-13)22(26-17-8-4-3-6-14(17)20(24)29)28-21(27-18)15-7-5-11-25-19(15)23/h3-12H,2H2,1H3,(H2,24,29)(H,26,27,28).
What are the key properties of 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide?
2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide has a molecular weight of 403.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-ethoxy-2-(2-fluoro-3-pyridinyl)quinazolin-4-yl]amino]benzamide is sourced from PubChem (CID 71180991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).