3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide

C29H24FN5O — CID 57434839

IUPAC3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCNc1ncnc2ccc(-c3cccc(CN(Cc4ccccn4)C(=O)c4cccc(F)c4)c3)cc12
InChIInChI=1S/C29H24FN5O/c1-31-28-26-16-22(11-12-27(26)33-19-34-28)21-7-4-6-20(14-21)17-35(18-25-10-2-3-13-32-25)29(36)23-8-5-9-24(30)15-23/h2-16,19H,17-18H2,1H3,(H,31,33,34)
InChIKeyKZXOQDSWHFMXDG-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.72
Rot. Bonds7

About 3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide

3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 57434839) has the molecular formula C29H24FN5O and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID57434839
Molecular FormulaC29H24FN5O
Molecular Weight477.54 g/mol
Exact Mass477.20
IUPAC Name3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCNc1ncnc2ccc(-c3cccc(CN(Cc4ccccn4)C(=O)c4cccc(F)c4)c3)cc12
InChIInChI=1S/C29H24FN5O/c1-31-28-26-16-22(11-12-27(26)33-19-34-28)21-7-4-6-20(14-21)17-35(18-25-10-2-3-13-32-25)29(36)23-8-5-9-24(30)15-23/h2-16,19H,17-18H2,1H3,(H,31,33,34)
InChIKeyKZXOQDSWHFMXDG-UHFFFAOYSA-N
XLogP5.72
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,4,5,6-pentafluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 87631430
4-methoxy-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 68942497
N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
CID 68943878
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)benzamide
CID 42165859
3-(3-fluorophenyl)-N-[[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 26340235
N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide
CID 68946084
N-(2-fluorophenyl)-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-sulfonamide
CID 68945972
N-cyclopropyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]pyridine-2-carboxamide
CID 68944022
3-fluoro-N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 45205894
N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]-3-fluorobenzamide
CID 113055172
4-fluoro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 121084436
N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide
CID 91169664

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide (CID 57434839) is 3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide is CNc1ncnc2ccc(-c3cccc(CN(Cc4ccccn4)C(=O)c4cccc(F)c4)c3)cc12.
What is the InChIKey of 3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is KZXOQDSWHFMXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O/c1-31-28-26-16-22(11-12-27(26)33-19-34-28)21-7-4-6-20(14-21)17-35(18-25-10-2-3-13-32-25)29(36)23-8-5-9-24(30)15-23/h2-16,19H,17-18H2,1H3,(H,31,33,34).
What are the key properties of 3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide?
3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 477.54 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[3-[4-(methylamino)quinazolin-6-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 57434839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).