4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide

C24H21ClFN5O — CID 25025127

IUPAC4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3F)cc2)c2cc(C)ccc2n1
InChIInChI=1S/C24H21ClFN5O/c1-14-3-10-21-19(11-14)22(31-24(27-2)30-21)28-13-15-4-7-17(8-5-15)29-23(32)18-9-6-16(25)12-20(18)26/h3-12H,13H2,1-2H3,(H,29,32)(H2,27,28,30,31)
InChIKeyOXVKTAYGDZEXJL-UHFFFAOYSA-N
MW449.92 g/mol
LogP5.64
Rot. Bonds6

About 4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide

4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 25025127) has the molecular formula C24H21ClFN5O and a molecular weight of 449.92 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID25025127
Molecular FormulaC24H21ClFN5O
Molecular Weight449.92 g/mol
Exact Mass449.14
IUPAC Name4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3F)cc2)c2cc(C)ccc2n1
InChIInChI=1S/C24H21ClFN5O/c1-14-3-10-21-19(11-14)22(31-24(27-2)30-21)28-13-15-4-7-17(8-5-15)29-23(32)18-9-6-16(25)12-20(18)26/h3-12H,13H2,1-2H3,(H,29,32)(H2,27,28,30,31)
InChIKeyOXVKTAYGDZEXJL-UHFFFAOYSA-N
XLogP5.64
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 25025127) is 4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3F)cc2)c2cc(C)ccc2n1.
What is the InChIKey of 4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is OXVKTAYGDZEXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O/c1-14-3-10-21-19(11-14)22(31-24(27-2)30-21)28-13-15-4-7-17(8-5-15)29-23(32)18-9-6-16(25)12-20(18)26/h3-12H,13H2,1-2H3,(H,29,32)(H2,27,28,30,31).
What are the key properties of 4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 449.92 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 25025127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).