4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide

C28H28FN5O — CID 44818677

IUPAC4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCCCC3)nc2c1
InChIInChI=1S/C28H28FN5O/c1-19-5-14-24-25(17-19)32-28(34-15-3-2-4-16-34)33-26(24)30-18-20-6-12-23(13-7-20)31-27(35)21-8-10-22(29)11-9-21/h5-14,17H,2-4,15-16,18H2,1H3,(H,31,35)(H,30,32,33)
InChIKeyZAARNDKEWLKRPI-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.93
Rot. Bonds6

About 4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide

4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide (PubChem CID 44818677) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide
PubChem CID44818677
Molecular FormulaC28H28FN5O
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC Name4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCCCC3)nc2c1
InChIInChI=1S/C28H28FN5O/c1-19-5-14-24-25(17-19)32-28(34-15-3-2-4-16-34)33-26(24)30-18-20-6-12-23(13-7-20)31-27(35)21-8-10-22(29)11-9-21/h5-14,17H,2-4,15-16,18H2,1H3,(H,31,35)(H,30,32,33)
InChIKeyZAARNDKEWLKRPI-UHFFFAOYSA-N
XLogP5.93
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide (CID 44818677) is 4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide is Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCCCC3)nc2c1.
What is the InChIKey of 4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide?
The InChIKey is ZAARNDKEWLKRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O/c1-19-5-14-24-25(17-19)32-28(34-15-3-2-4-16-34)33-26(24)30-18-20-6-12-23(13-7-20)31-27(35)21-8-10-22(29)11-9-21/h5-14,17H,2-4,15-16,18H2,1H3,(H,31,35)(H,30,32,33).
What are the key properties of 4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide?
4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide has a molecular weight of 469.56 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[[(7-methyl-2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenyl]benzamide is sourced from PubChem (CID 44818677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).