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

C25H24FN5O — CID 44818496

IUPACN-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C25H24FN5O/c1-16-4-13-21-22(14-16)29-25(31(2)3)30-23(21)27-15-17-5-11-20(12-6-17)28-24(32)18-7-9-19(26)10-8-18/h4-14H,15H2,1-3H3,(H,28,32)(H,27,29,30)
InChIKeyRGFXAEWWEUXTCN-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.01
Rot. Bonds6

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

N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 44818496) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
PubChem CID44818496
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC NameN-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C25H24FN5O/c1-16-4-13-21-22(14-16)29-25(31(2)3)30-23(21)27-15-17-5-11-20(12-6-17)28-24(32)18-7-9-19(26)10-8-18/h4-14H,15H2,1-3H3,(H,28,32)(H,27,29,30)
InChIKeyRGFXAEWWEUXTCN-UHFFFAOYSA-N
XLogP5.01
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (CID 44818496) is N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1.
What is the InChIKey of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The InChIKey is RGFXAEWWEUXTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-16-4-13-21-22(14-16)29-25(31(2)3)30-23(21)27-15-17-5-11-20(12-6-17)28-24(32)18-7-9-19(26)10-8-18/h4-14H,15H2,1-3H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 429.50 g/mol, XLogP of 5.01, 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-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 44818496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).