ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine

C52H51N7O2S — CID 142524903

IUPACethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine
SMILESCC.CCc1cc(-c2nc(N(C)CCOc3ccccc3)c3ccccc3n2)cs1.c1ccc(OCCN(c2ccccc2)c2nc(-c3cccnc3)nc3ccccc23)cc1
InChIInChI=1S/C27H22N4O.C23H23N3OS.C2H6/c1-3-11-22(12-4-1)31(18-19-32-23-13-5-2-6-14-23)27-24-15-7-8-16-25(24)29-26(30-27)21-10-9-17-28-20-21;1-3-19-15-17(16-28-19)22-24-21-12-8-7-11-20(21)23(25-22)26(2)13-14-27-18-9-5-4-6-10-18;1-2/h1-17,20H,18-19H2;4-12,15-16H,3,13-14H2,1-2H3;1-2H3
InChIKeyAFOMQRFJDWTHFB-UHFFFAOYSA-N
MW838.09 g/mol
LogP12.37
Rot. Bonds14

About ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine

ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 142524903) has the molecular formula C52H51N7O2S and a molecular weight of 838.09 g/mol. Its IUPAC name is ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound Nameethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine
PubChem CID142524903
Molecular FormulaC52H51N7O2S
Molecular Weight838.09 g/mol
Exact Mass837.38
IUPAC Nameethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine
SMILESCC.CCc1cc(-c2nc(N(C)CCOc3ccccc3)c3ccccc3n2)cs1.c1ccc(OCCN(c2ccccc2)c2nc(-c3cccnc3)nc3ccccc23)cc1
InChIInChI=1S/C27H22N4O.C23H23N3OS.C2H6/c1-3-11-22(12-4-1)31(18-19-32-23-13-5-2-6-14-23)27-24-15-7-8-16-25(24)29-26(30-27)21-10-9-17-28-20-21;1-3-19-15-17(16-28-19)22-24-21-12-8-7-11-20(21)23(25-22)26(2)13-14-27-18-9-5-4-6-10-18;1-2/h1-17,20H,18-19H2;4-12,15-16H,3,13-14H2,1-2H3;1-2H3
InChIKeyAFOMQRFJDWTHFB-UHFFFAOYSA-N
XLogP12.37
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.09
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine 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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 2999577
US10167270, Example 127
CID 124168452
4-Methyl-7-[4-(2-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 44246422
Gcase activator 3
CID 2527354
rel-N-[[(2R)-2,3-Dihydro-1,4-benzodioxin-2-yl]methyl]-N-methyl-2-(pyridin-3-yl)quinazolin-4-amine
CID 2527356
N-methyl-N-(2-phenoxyethyl)-2-pyridin-3-ylquinazolin-4-amine
CID 9113170
N-methyl-N-(3-phenoxypropyl)-2-(pyridin-3-yl)quinazolin-4-amine
CID 36790148
US10167270, Example 130
CID 40135844
US10167270, Example 138
CID 124168041
US10167270, Example 139
CID 124168359
4-[(3R)-3-phenoxypiperidin-1-yl]-2-pyridin-3-ylquinazoline
CID 137470057
4-[(3S)-3-phenoxypiperidin-1-yl]-2-pyridin-3-ylquinazoline
CID 137470059

Frequently Asked Questions

What is the IUPAC name of ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine (CID 142524903) is ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine is CC.CCc1cc(-c2nc(N(C)CCOc3ccccc3)c3ccccc3n2)cs1.c1ccc(OCCN(c2ccccc2)c2nc(-c3cccnc3)nc3ccccc23)cc1.
What is the InChIKey of ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is AFOMQRFJDWTHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O.C23H23N3OS.C2H6/c1-3-11-22(12-4-1)31(18-19-32-23-13-5-2-6-14-23)27-24-15-7-8-16-25(24)29-26(30-27)21-10-9-17-28-20-21;1-3-19-15-17(16-28-19)22-24-21-12-8-7-11-20(21)23(25-22)26(2)13-14-27-18-9-5-4-6-10-18;1-2/h1-17,20H,18-19H2;4-12,15-16H,3,13-14H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine?
ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 838.09 g/mol, XLogP of 12.37, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(5-ethylthiophen-3-yl)-N-methyl-N-(2-phenoxyethyl)quinazolin-4-amine;N-(2-phenoxyethyl)-N-phenyl-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 142524903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).