3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid

C23H27N3O2 — CID 162052605

IUPAC3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(C(C)CC(=O)O)cc23)c1
InChIInChI=1S/C23H27N3O2/c1-13-7-6-8-18(9-13)16(4)24-23-20-12-19(15(3)11-22(27)28)14(2)10-21(20)25-17(5)26-23/h6-10,12,15-16H,11H2,1-5H3,(H,27,28)(H,24,25,26)/t15?,16-/m1/s1
InChIKeyYYSZBPPIRYFERX-OEMAIJDKSA-N
MW377.49 g/mol
LogP5.31
Rot. Bonds6

About 3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid

3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid (PubChem CID 162052605) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid.

Molecular Properties

Compound Name3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid
PubChem CID162052605
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(C(C)CC(=O)O)cc23)c1
InChIInChI=1S/C23H27N3O2/c1-13-7-6-8-18(9-13)16(4)24-23-20-12-19(15(3)11-22(27)28)14(2)10-21(20)25-17(5)26-23/h6-10,12,15-16H,11H2,1-5H3,(H,27,28)(H,24,25,26)/t15?,16-/m1/s1
InChIKeyYYSZBPPIRYFERX-OEMAIJDKSA-N
XLogP5.31
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid 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

2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid
CID 153283525
1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
CID 153283595
N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine
CID 135336392
1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159424789
N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxamide
CID 155511942
2-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 158965591
[4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]methanol
CID 163250679
2-methoxy-4-[7-methoxy-2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
CID 159732742
5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide
CID 155513101
tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153283520
(3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone
CID 158349071
4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol
CID 157431527

Frequently Asked Questions

What is the IUPAC name of 3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid?
The IUPAC name of 3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid (CID 162052605) is 3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid.
What is the SMILES notation for 3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid?
The canonical SMILES for 3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid is Cc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(C(C)CC(=O)O)cc23)c1.
What is the InChIKey of 3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid?
The InChIKey is YYSZBPPIRYFERX-OEMAIJDKSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-13-7-6-8-18(9-13)16(4)24-23-20-12-19(15(3)11-22(27)28)14(2)10-21(20)25-17(5)26-23/h6-10,12,15-16H,11H2,1-5H3,(H,27,28)(H,24,25,26)/t15?,16-/m1/s1.
What are the key properties of 3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid?
3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid has a molecular weight of 377.49 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid is sourced from PubChem (CID 162052605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).