tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate

C26H34N6O6 — CID 69075090

IUPACtert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate
SMILESCOc1cc2c(Oc3cnn(CC(=O)OC(C)(C)C)c3)ncnc2cc1OCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C26H34N6O6/c1-18(33)31-8-6-30(7-9-31)10-11-36-23-13-21-20(12-22(23)35-5)25(28-17-27-21)37-19-14-29-32(15-19)16-24(34)38-26(2,3)4/h12-15,17H,6-11,16H2,1-5H3
InChIKeyIOBLOKAUUHWUBW-UHFFFAOYSA-N
MW526.59 g/mol
LogP2.51
Rot. Bonds9

About tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate

tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate (PubChem CID 69075090) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate
PubChem CID69075090
Molecular FormulaC26H34N6O6
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Nametert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate
SMILESCOc1cc2c(Oc3cnn(CC(=O)OC(C)(C)C)c3)ncnc2cc1OCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C26H34N6O6/c1-18(33)31-8-6-30(7-9-31)10-11-36-23-13-21-20(12-22(23)35-5)25(28-17-27-21)37-19-14-29-32(15-19)16-24(34)38-26(2,3)4/h12-15,17H,6-11,16H2,1-5H3
InChIKeyIOBLOKAUUHWUBW-UHFFFAOYSA-N
XLogP2.51
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate (CID 69075090) is tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate is COc1cc2c(Oc3cnn(CC(=O)OC(C)(C)C)c3)ncnc2cc1OCCN1CCN(C(C)=O)CC1.
What is the InChIKey of tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate?
The InChIKey is IOBLOKAUUHWUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O6/c1-18(33)31-8-6-30(7-9-31)10-11-36-23-13-21-20(12-22(23)35-5)25(28-17-27-21)37-19-14-29-32(15-19)16-24(34)38-26(2,3)4/h12-15,17H,6-11,16H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate?
tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate has a molecular weight of 526.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[7-[2-(4-acetylpiperazin-1-yl)ethoxy]-6-methoxyquinazolin-4-yl]oxypyrazol-1-yl]acetate is sourced from PubChem (CID 69075090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).