N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride

C27H30ClFN6O — CID 44819571

IUPACN-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride
SMILESCN(C)Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1.Cl
InChIInChI=1S/C27H29FN6O.ClH/c1-33(2)17-19-7-14-23-24(15-19)31-27(34(3)4)32-25(23)29-16-18-5-12-22(13-6-18)30-26(35)20-8-10-21(28)11-9-20;/h5-15H,16-17H2,1-4H3,(H,30,35)(H,29,31,32);1H
InChIKeyCBKIWKHBUQSMNU-UHFFFAOYSA-N
MW509.03 g/mol
LogP5.18
Rot. Bonds8

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

N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride (PubChem CID 44819571) has the molecular formula C27H30ClFN6O and a molecular weight of 509.03 g/mol. Its IUPAC name is N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride
PubChem CID44819571
Molecular FormulaC27H30ClFN6O
Molecular Weight509.03 g/mol
Exact Mass508.22
IUPAC NameN-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride
SMILESCN(C)Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1.Cl
InChIInChI=1S/C27H29FN6O.ClH/c1-33(2)17-19-7-14-23-24(15-19)31-27(34(3)4)32-25(23)29-16-18-5-12-22(13-6-18)30-26(35)20-8-10-21(28)11-9-20;/h5-15H,16-17H2,1-4H3,(H,30,35)(H,29,31,32);1H
InChIKeyCBKIWKHBUQSMNU-UHFFFAOYSA-N
XLogP5.18
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.03
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride with MolForge

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Related Compounds

N-[4-[[[2-(dimethylamino)-7-iodoquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 25026713
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
4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68940813
N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406
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-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride?
The IUPAC name of N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride (CID 44819571) is N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride is CN(C)Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1.Cl.
What is the InChIKey of N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride?
The InChIKey is CBKIWKHBUQSMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O.ClH/c1-33(2)17-19-7-14-23-24(15-19)31-27(34(3)4)32-25(23)29-16-18-5-12-22(13-6-18)30-26(35)20-8-10-21(28)11-9-20;/h5-15H,16-17H2,1-4H3,(H,30,35)(H,29,31,32);1H.
What are the key properties of N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride?
N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride has a molecular weight of 509.03 g/mol, XLogP of 5.18, 8 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-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 44819571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).