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

C24H21FIN5O — CID 25026713

IUPACN-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(I)cc2n1
InChIInChI=1S/C24H21FIN5O/c1-31(2)24-29-21-13-18(26)9-12-20(21)22(30-24)27-14-15-3-10-19(11-4-15)28-23(32)16-5-7-17(25)8-6-16/h3-13H,14H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyZXEOPBBDKXMHKM-UHFFFAOYSA-N
MW541.37 g/mol
LogP5.30
Rot. Bonds6

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

N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 25026713) has the molecular formula C24H21FIN5O and a molecular weight of 541.37 g/mol. Its IUPAC name is N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
PubChem CID25026713
Molecular FormulaC24H21FIN5O
Molecular Weight541.37 g/mol
Exact Mass541.08
IUPAC NameN-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(I)cc2n1
InChIInChI=1S/C24H21FIN5O/c1-31(2)24-29-21-13-18(26)9-12-20(21)22(30-24)27-14-15-3-10-19(11-4-15)28-23(32)16-5-7-17(25)8-6-16/h3-13H,14H2,1-2H3,(H,28,32)(H,27,29,30)
InChIKeyZXEOPBBDKXMHKM-UHFFFAOYSA-N
XLogP5.30
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.37
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride
CID 44819571
N-[4-[[[2-(dimethylamino)-7-[(E)-3,3-dimethylbut-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68943791
N-[4-[[[2-(diethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68945794
4-[[[2-(dimethylamino)-6-[(E)-prop-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
CID 68944080
4-[[[2-(dimethylamino)-6-[(E)-hex-1-enyl]quinazolin-4-yl]amino]methyl]-N-(4-fluorophenyl)benzamide
CID 68941623
N-[4-[[[2-(diethylamino)-6-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 25024736
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68943848
N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406
4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68940813
N-[4-(dimethylamino)phenyl]-6-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109156661
N-[4-[[(2-chloro-5-methylquinazolin-4-yl)amino]methyl]phenyl]-4-fluorobenzamide
CID 44819220

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (CID 25026713) is N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(I)cc2n1.
What is the InChIKey of N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The InChIKey is ZXEOPBBDKXMHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FIN5O/c1-31(2)24-29-21-13-18(26)9-12-20(21)22(30-24)27-14-15-3-10-19(11-4-15)28-23(32)16-5-7-17(25)8-6-16/h3-13H,14H2,1-2H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 541.37 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 25026713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).