2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C39H32Cl3F3N8O4 — CID 158453470

IUPAC2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCOc1nc(Cl)nc2ccccc12.COc1nc(N[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)nc2ccccc12.Clc1nc(Cl)c2ccccc2n1
InChIInChI=1S/C22H21F3N4O3.C9H7ClN2O.C8H4Cl2N2/c1-31-20-17-4-2-3-5-18(17)27-21(28-20)26-15-10-11-29(13-15)19(30)12-14-6-8-16(9-7-14)32-22(23,24)25;1-13-8-6-4-2-3-5-7(6)11-9(10)12-8;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h2-9,15H,10-13H2,1H3,(H,26,27,28);2-5H,1H3;1-4H/t15-;;/m0../s1
InChIKeyHEGZLQZTHBUIFX-CKUXDGONSA-N
MW840.09 g/mol
LogP9.02
Rot. Bonds7

About 2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 158453470) has the molecular formula C39H32Cl3F3N8O4 and a molecular weight of 840.09 g/mol. Its IUPAC name is 2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID158453470
Molecular FormulaC39H32Cl3F3N8O4
Molecular Weight840.09 g/mol
Exact Mass838.16
IUPAC Name2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCOc1nc(Cl)nc2ccccc12.COc1nc(N[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)nc2ccccc12.Clc1nc(Cl)c2ccccc2n1
InChIInChI=1S/C22H21F3N4O3.C9H7ClN2O.C8H4Cl2N2/c1-31-20-17-4-2-3-5-18(17)27-21(28-20)26-15-10-11-29(13-15)19(30)12-14-6-8-16(9-7-14)32-22(23,24)25;1-13-8-6-4-2-3-5-7(6)11-9(10)12-8;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h2-9,15H,10-13H2,1H3,(H,26,27,28);2-5H,1H3;1-4H/t15-;;/m0../s1
InChIKeyHEGZLQZTHBUIFX-CKUXDGONSA-N
XLogP9.02
TPSA137.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.09
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone 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

1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 23654998
N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-cyclopentyl-1-methylpyrrolidine-2-carboxamide
CID 24781023
N-[1-[4-(4-chloro-2,6-difluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,5-dimethylpyrrolidine-2-carboxamide
CID 24781178
N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide
CID 24781179
N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 24781325
(4-{3-[4-(4-Chloro-phenyl)-quinazolin-2-ylamino]-propyl}-piperazin-1-yl)-(3-trifluoromethoxy-phenyl)-methanone
CID 57607996
N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-1-(cyanomethyl)-N-methylpyrrolidine-2-carboxamide
CID 57702047
1-(2-amino-2-oxoethyl)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 57702076
N-[1-[4-[(4-chlorophenyl)methylamino]-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-4-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 57702078
N-[1-[4-[(4-chloro-2-fluorophenyl)methylamino]-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 57702098
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 57714989
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 57715169

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 158453470) is 2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is COc1nc(Cl)nc2ccccc12.COc1nc(N[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)nc2ccccc12.Clc1nc(Cl)c2ccccc2n1.
What is the InChIKey of 2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is HEGZLQZTHBUIFX-CKUXDGONSA-N. The full InChI is InChI=1S/C22H21F3N4O3.C9H7ClN2O.C8H4Cl2N2/c1-31-20-17-4-2-3-5-18(17)27-21(28-20)26-15-10-11-29(13-15)19(30)12-14-6-8-16(9-7-14)32-22(23,24)25;1-13-8-6-4-2-3-5-7(6)11-9(10)12-8;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h2-9,15H,10-13H2,1H3,(H,26,27,28);2-5H,1H3;1-4H/t15-;;/m0../s1.
What are the key properties of 2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 840.09 g/mol, XLogP of 9.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxyquinazoline;2,4-dichloroquinazoline;1-[(3S)-3-[(4-methoxyquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 158453470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).