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

C28H22FN5O2 — CID 71180489

IUPACN-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide
SMILESCOc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(=O)NCc3ccc(F)cc3)c2c1
InChIInChI=1S/C28H22FN5O2/c1-36-21-12-13-25-23(15-21)27(34-26(32-25)19-5-4-14-30-17-19)33-24-7-3-2-6-22(24)28(35)31-16-18-8-10-20(29)11-9-18/h2-15,17H,16H2,1H3,(H,31,35)(H,32,33,34)
InChIKeyOZMLEGBBILKICH-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.51
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide (PubChem CID 71180489) has the molecular formula C28H22FN5O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide
PubChem CID71180489
Molecular FormulaC28H22FN5O2
Molecular Weight479.52 g/mol
Exact Mass479.18
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide
SMILESCOc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(=O)NCc3ccc(F)cc3)c2c1
InChIInChI=1S/C28H22FN5O2/c1-36-21-12-13-25-23(15-21)27(34-26(32-25)19-5-4-14-30-17-19)33-24-7-3-2-6-22(24)28(35)31-16-18-8-10-20(29)11-9-18/h2-15,17H,16H2,1H3,(H,31,35)(H,32,33,34)
InChIKeyOZMLEGBBILKICH-UHFFFAOYSA-N
XLogP5.51
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide (CID 71180489) is N-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide is COc1ccc2nc(-c3cccnc3)nc(Nc3ccccc3C(=O)NCc3ccc(F)cc3)c2c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide?
The InChIKey is OZMLEGBBILKICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O2/c1-36-21-12-13-25-23(15-21)27(34-26(32-25)19-5-4-14-30-17-19)33-24-7-3-2-6-22(24)28(35)31-16-18-8-10-20(29)11-9-18/h2-15,17H,16H2,1H3,(H,31,35)(H,32,33,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide?
N-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide has a molecular weight of 479.52 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide is sourced from PubChem (CID 71180489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).