N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

C25H22FN5O2 — CID 25026112

IUPACN-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C=O)cc2n1
InChIInChI=1S/C25H22FN5O2/c1-31(2)25-29-22-13-17(15-32)5-12-21(22)23(30-25)27-14-16-3-10-20(11-4-16)28-24(33)18-6-8-19(26)9-7-18/h3-13,15H,14H2,1-2H3,(H,28,33)(H,27,29,30)
InChIKeyVALDLJHSDBHIOB-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.51
Rot. Bonds7

About N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 25026112) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
PubChem CID25026112
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC NameN-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C=O)cc2n1
InChIInChI=1S/C25H22FN5O2/c1-31(2)25-29-22-13-17(15-32)5-12-21(22)23(30-25)27-14-16-3-10-20(11-4-16)28-24(33)18-6-8-19(26)9-7-18/h3-13,15H,14H2,1-2H3,(H,28,33)(H,27,29,30)
InChIKeyVALDLJHSDBHIOB-UHFFFAOYSA-N
XLogP4.51
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (CID 25026112) is N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C=O)cc2n1.
What is the InChIKey of N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The InChIKey is VALDLJHSDBHIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-31(2)25-29-22-13-17(15-32)5-12-21(22)23(30-25)27-14-16-3-10-20(11-4-16)28-24(33)18-6-8-19(26)9-7-18/h3-13,15H,14H2,1-2H3,(H,28,33)(H,27,29,30).
What are the key properties of N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 443.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(dimethylamino)-7-formylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 25026112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).