N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide

C29H24FN5O2 — CID 71274362

IUPACN-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide
SMILESCOc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(=O)NCCc3cccc(F)c3)c2c1
InChIInChI=1S/C29H24FN5O2/c1-37-22-11-12-26-24(17-22)28(35-27(33-26)20-7-5-14-31-18-20)34-25-10-3-2-9-23(25)29(36)32-15-13-19-6-4-8-21(30)16-19/h2-12,14,16-18H,13,15H2,1H3,(H,32,36)(H,33,34,35)
InChIKeyZPYRGRVYCBVGBA-UHFFFAOYSA-N
MW493.54 g/mol
LogP5.56
Rot. Bonds8

About N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide

N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide (PubChem CID 71274362) has the molecular formula C29H24FN5O2 and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide
PubChem CID71274362
Molecular FormulaC29H24FN5O2
Molecular Weight493.54 g/mol
Exact Mass493.19
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide
SMILESCOc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(=O)NCCc3cccc(F)c3)c2c1
InChIInChI=1S/C29H24FN5O2/c1-37-22-11-12-26-24(17-22)28(35-27(33-26)20-7-5-14-31-18-20)34-25-10-3-2-9-23(25)29(36)32-15-13-19-6-4-8-21(30)16-19/h2-12,14,16-18H,13,15H2,1H3,(H,32,36)(H,33,34,35)
InChIKeyZPYRGRVYCBVGBA-UHFFFAOYSA-N
XLogP5.56
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide (CID 71274362) is N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide is COc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(=O)NCCc3cccc(F)c3)c2c1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide?
The InChIKey is ZPYRGRVYCBVGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O2/c1-37-22-11-12-26-24(17-22)28(35-27(33-26)20-7-5-14-31-18-20)34-25-10-3-2-9-23(25)29(36)32-15-13-19-6-4-8-21(30)16-19/h2-12,14,16-18H,13,15H2,1H3,(H,32,36)(H,33,34,35).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide?
N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide has a molecular weight of 493.54 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide is sourced from PubChem (CID 71274362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).