6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine

C26H28N4O3S — CID 175812239

IUPAC6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine
SMILES[2H]N1CCC(Oc2cc3c(Nc4cc(-c5cccs5)ccc4OCC)ncnc3cc2OC)CC1
InChIInChI=1S/C26H28N4O3S/c1-3-32-22-7-6-17(25-5-4-12-34-25)13-21(22)30-26-19-14-24(33-18-8-10-27-11-9-18)23(31-2)15-20(19)28-16-29-26/h4-7,12-16,18,27H,3,8-11H2,1-2H3,(H,28,29,30)/i/hD
InChIKeyCMJBBUPULJCTGL-DYCDLGHISA-N
MW477.61 g/mol
LogP5.64
Rot. Bonds8

About 6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine

6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine (PubChem CID 175812239) has the molecular formula C26H28N4O3S and a molecular weight of 477.61 g/mol. Its IUPAC name is 6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine
PubChem CID175812239
Molecular FormulaC26H28N4O3S
Molecular Weight477.61 g/mol
Exact Mass477.19
IUPAC Name6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine
SMILES[2H]N1CCC(Oc2cc3c(Nc4cc(-c5cccs5)ccc4OCC)ncnc3cc2OC)CC1
InChIInChI=1S/C26H28N4O3S/c1-3-32-22-7-6-17(25-5-4-12-34-25)13-21(22)30-26-19-14-24(33-18-8-10-27-11-9-18)23(31-2)15-20(19)28-16-29-26/h4-7,12-16,18,27H,3,8-11H2,1-2H3,(H,28,29,30)/i/hD
InChIKeyCMJBBUPULJCTGL-DYCDLGHISA-N
XLogP5.64
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(1-deuteriopiperidin-4-yl)oxy-7-methoxy-N-(2-methoxy-5-thiophen-2-ylphenyl)quinazolin-4-amine
CID 175812343
6-heptan-4-yloxy-7-methoxy-N-(2-methoxy-5-thiophen-2-ylphenyl)quinazolin-4-amine
CID 167215906
1-[3-fluoro-4-[7-methoxy-4-(2-methoxy-5-thiophen-2-ylanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086213
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-piperidin-4-yloxyquinazolin-4-amine;hydrochloride
CID 68906665
1-[4-[4-[5-(4-fluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086373
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 168968359
7-methoxy-N-(1-phenylethyl)-6-piperidin-4-yloxyquinazolin-4-amine
CID 69197419
6,7-dimethoxy-N-(4-phenoxy-1-benzothiophen-7-yl)quinazolin-4-amine
CID 122628532
1-[4-[4-[5-(1-benzofuran-2-yl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086372
1-[4-[7-methoxy-4-[2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167216070
N-(3-chloro-2,5-difluorophenyl)-7-methoxy-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-amine
CID 68750156

Frequently Asked Questions

What is the IUPAC name of 6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine (CID 175812239) is 6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine is [2H]N1CCC(Oc2cc3c(Nc4cc(-c5cccs5)ccc4OCC)ncnc3cc2OC)CC1.
What is the InChIKey of 6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine?
The InChIKey is CMJBBUPULJCTGL-DYCDLGHISA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-3-32-22-7-6-17(25-5-4-12-34-25)13-21(22)30-26-19-14-24(33-18-8-10-27-11-9-18)23(31-2)15-20(19)28-16-29-26/h4-7,12-16,18,27H,3,8-11H2,1-2H3,(H,28,29,30)/i/hD.
What are the key properties of 6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine?
6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 477.61 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-deuteriopiperidin-4-yl)oxy-N-(2-ethoxy-5-thiophen-2-ylphenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 175812239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).