2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid

C23H23N5O2 — CID 153283525

IUPAC2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid
SMILESCc1cccc([C@H](C)Nc2nc(C)nc3ccc(-c4cnn(CC(=O)O)c4)cc23)c1
InChIInChI=1S/C23H23N5O2/c1-14-5-4-6-17(9-14)15(2)25-23-20-10-18(7-8-21(20)26-16(3)27-23)19-11-24-28(12-19)13-22(29)30/h4-12,15H,13H2,1-3H3,(H,29,30)(H,25,26,27)/t15-/m0/s1
InChIKeyGKCRGZCIYQZHRK-HNNXBMFYSA-N
MW401.47 g/mol
LogP4.37
Rot. Bonds6

About 2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid

2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid (PubChem CID 153283525) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid
PubChem CID153283525
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid
SMILESCc1cccc([C@H](C)Nc2nc(C)nc3ccc(-c4cnn(CC(=O)O)c4)cc23)c1
InChIInChI=1S/C23H23N5O2/c1-14-5-4-6-17(9-14)15(2)25-23-20-10-18(7-8-21(20)26-16(3)27-23)19-11-24-28(12-19)13-22(29)30/h4-12,15H,13H2,1-3H3,(H,29,30)(H,25,26,27)/t15-/m0/s1
InChIKeyGKCRGZCIYQZHRK-HNNXBMFYSA-N
XLogP4.37
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159424789
3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid
CID 162052605
tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153283520
methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
CID 135176728
N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine
CID 135336392
5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide
CID 155513101
N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxamide
CID 155511942
(3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone
CID 158349071
2-methoxy-4-[7-methoxy-2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
CID 159732742
[4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-methylquinazolin-6-yl]methanol
CID 163250679
1-(3-methylphenyl)-2-(4-phenylpyrazol-1-yl)ethanone
CID 62770277
1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
CID 153283595

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid (CID 153283525) is 2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid is Cc1cccc([C@H](C)Nc2nc(C)nc3ccc(-c4cnn(CC(=O)O)c4)cc23)c1.
What is the InChIKey of 2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid?
The InChIKey is GKCRGZCIYQZHRK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-14-5-4-6-17(9-14)15(2)25-23-20-10-18(7-8-21(20)26-16(3)27-23)19-11-24-28(12-19)13-22(29)30/h4-12,15H,13H2,1-3H3,(H,29,30)(H,25,26,27)/t15-/m0/s1.
What are the key properties of 2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid?
2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid has a molecular weight of 401.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 153283525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).