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

C24H22FN5O — CID 44818310

IUPAC4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)ccc2n1
InChIInChI=1S/C24H22FN5O/c1-15-3-12-21-20(13-15)22(30-24(26-2)29-21)27-14-16-4-10-19(11-5-16)28-23(31)17-6-8-18(25)9-7-17/h3-13H,14H2,1-2H3,(H,28,31)(H2,26,27,29,30)
InChIKeyUFDQFCNUXSHUFA-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.98
Rot. Bonds6

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

4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 44818310) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID44818310
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)ccc2n1
InChIInChI=1S/C24H22FN5O/c1-15-3-12-21-20(13-15)22(30-24(26-2)29-21)27-14-16-4-10-19(11-5-16)28-23(31)17-6-8-18(25)9-7-17/h3-13H,14H2,1-2H3,(H,28,31)(H2,26,27,29,30)
InChIKeyUFDQFCNUXSHUFA-UHFFFAOYSA-N
XLogP4.98
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 44818310) is 4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)ccc2n1.
What is the InChIKey of 4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is UFDQFCNUXSHUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-15-3-12-21-20(13-15)22(30-24(26-2)29-21)27-14-16-4-10-19(11-5-16)28-23(31)17-6-8-18(25)9-7-17/h3-13H,14H2,1-2H3,(H,28,31)(H2,26,27,29,30).
What are the key properties of 4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-fluoro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 415.47 g/mol, XLogP of 4.98, 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-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 44818310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).