4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide

C31H35FN6O — CID 56954141

IUPAC4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
SMILESCc1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)c2c1
InChIInChI=1S/C31H35FN6O/c1-21-4-13-28-27(18-21)29(36-31(35-28)37(2)3)33-19-22-5-9-24(10-6-22)30(39)34-26-14-16-38(17-15-26)20-23-7-11-25(32)12-8-23/h4-13,18,26H,14-17,19-20H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyWHQVOTXBLAETFF-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.15
Rot. Bonds8

About 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide

4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide (PubChem CID 56954141) has the molecular formula C31H35FN6O and a molecular weight of 526.66 g/mol. Its IUPAC name is 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
PubChem CID56954141
Molecular FormulaC31H35FN6O
Molecular Weight526.66 g/mol
Exact Mass526.29
IUPAC Name4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
SMILESCc1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)c2c1
InChIInChI=1S/C31H35FN6O/c1-21-4-13-28-27(18-21)29(36-31(35-28)37(2)3)33-19-22-5-9-24(10-6-22)30(39)34-26-14-16-38(17-15-26)20-23-7-11-25(32)12-8-23/h4-13,18,26H,14-17,19-20H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyWHQVOTXBLAETFF-UHFFFAOYSA-N
XLogP5.15
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bms-833923
CID 57662985
Senexin B
CID 71661259
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
Sgi-1027
CID 24858111
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
4-Azanyl-6-[[(1~{s})-1-(6-Fluoranyl-3-Phenyl-4-Piperazin-1-Ylcarbonyl-Quinolin-2-Yl)ethyl]amino]pyrimidine-5-Carbonitrile
CID 49872646
4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
CID 66763327
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide (CID 56954141) is 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide is Cc1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)c2c1.
What is the InChIKey of 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide?
The InChIKey is WHQVOTXBLAETFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O/c1-21-4-13-28-27(18-21)29(36-31(35-28)37(2)3)33-19-22-5-9-24(10-6-22)30(39)34-26-14-16-38(17-15-26)20-23-7-11-25(32)12-8-23/h4-13,18,26H,14-17,19-20H2,1-3H3,(H,34,39)(H,33,35,36).
What are the key properties of 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide?
4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 526.66 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 56954141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).