4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide

C25H24FN5O — CID 68941228

IUPAC4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide
SMILESCNc1nc(N[C@H](C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1
InChIInChI=1S/C25H24FN5O/c1-15-5-4-6-21-22(15)30-25(27-3)31-23(21)28-16(2)17-9-13-20(14-10-17)29-24(32)18-7-11-19(26)12-8-18/h4-14,16H,1-3H3,(H,29,32)(H2,27,28,30,31)/t16-/m1/s1
InChIKeyLBWYBHYHBIMHKK-MRXNPFEDSA-N
MW429.50 g/mol
LogP5.54
Rot. Bonds6

About 4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide

4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide (PubChem CID 68941228) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide
PubChem CID68941228
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide
SMILESCNc1nc(N[C@H](C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1
InChIInChI=1S/C25H24FN5O/c1-15-5-4-6-21-22(15)30-25(27-3)31-23(21)28-16(2)17-9-13-20(14-10-17)29-24(32)18-7-11-19(26)12-8-18/h4-14,16H,1-3H3,(H,29,32)(H2,27,28,30,31)/t16-/m1/s1
InChIKeyLBWYBHYHBIMHKK-MRXNPFEDSA-N
XLogP5.54
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide with MolForge

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Related Compounds

N-[4-[(1S)-1-[(2,8-dimethylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide
CID 68940079
N-[4-[1-[(2-chloro-8-methylquinazolin-4-yl)amino]ethyl]phenyl]-4-fluorobenzamide
CID 87630675
4-fluoro-N-[4-[1-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]ethyl]phenyl]benzamide
CID 60538144
N-(4-fluorophenyl)-2-(1-phenylethylamino)pyrimidine-5-carboxamide
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4-fluoro-N-[4-[1-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]phenyl]benzamide
CID 119744059
4-fluoro-N-[6-(1-phenylethylamino)-3-pyridinyl]benzamide
CID 113011864
2-fluoro-N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]benzamide
CID 55916551
N-[1-(4-fluorophenyl)ethyl]-4-(prop-2-enoylamino)benzamide
CID 175156198
(2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7363821
3-fluoro-N-[4-[1-(methylamino)ethyl]phenyl]benzamide
CID 43507646
4-fluoro-N-[4-[1-[3-(furan-2-yl)prop-2-enoylamino]ethyl]phenyl]benzamide
CID 76866558
N-[4-[[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 26950479

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide (CID 68941228) is 4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide is CNc1nc(N[C@H](C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1.
What is the InChIKey of 4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide?
The InChIKey is LBWYBHYHBIMHKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-15-5-4-6-21-22(15)30-25(27-3)31-23(21)28-16(2)17-9-13-20(14-10-17)29-24(32)18-7-11-19(26)12-8-18/h4-14,16H,1-3H3,(H,29,32)(H2,27,28,30,31)/t16-/m1/s1.
What are the key properties of 4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide?
4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide has a molecular weight of 429.50 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[(1R)-1-[[8-methyl-2-(methylamino)quinazolin-4-yl]amino]ethyl]phenyl]benzamide is sourced from PubChem (CID 68941228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).