methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate

C25H26N4O4 — CID 58896691

IUPACmethyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1cccc(Nc2ncnc3cc(OCC)c(OC4CCN(C(=O)OC)CC4)cc23)c1
InChIInChI=1S/C25H26N4O4/c1-4-17-7-6-8-18(13-17)28-24-20-14-23(22(32-5-2)15-21(20)26-16-27-24)33-19-9-11-29(12-10-19)25(30)31-3/h1,6-8,13-16,19H,5,9-12H2,2-3H3,(H,26,27,28)
InChIKeyZCADWIKHZQMZCP-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.36
Rot. Bonds6

About methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate

methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 58896691) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
PubChem CID58896691
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Namemethyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1cccc(Nc2ncnc3cc(OCC)c(OC4CCN(C(=O)OC)CC4)cc23)c1
InChIInChI=1S/C25H26N4O4/c1-4-17-7-6-8-18(13-17)28-24-20-14-23(22(32-5-2)15-21(20)26-16-27-24)33-19-9-11-29(12-10-19)25(30)31-3/h1,6-8,13-16,19H,5,9-12H2,2-3H3,(H,26,27,28)
InChIKeyZCADWIKHZQMZCP-UHFFFAOYSA-N
XLogP4.36
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
CID 58896641
N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide
CID 58294929
N-(3-ethynylphenyl)-7-methoxy-6-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-amine
CID 150282536
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone
CID 89320952
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155680236
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate (CID 58896691) is methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate is C#Cc1cccc(Nc2ncnc3cc(OCC)c(OC4CCN(C(=O)OC)CC4)cc23)c1.
What is the InChIKey of methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is ZCADWIKHZQMZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-4-17-7-6-8-18(13-17)28-24-20-14-23(22(32-5-2)15-21(20)26-16-27-24)33-19-9-11-29(12-10-19)25(30)31-3/h1,6-8,13-16,19H,5,9-12H2,2-3H3,(H,26,27,28).
What are the key properties of methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate?
methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58896691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).