tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate

C34H40N6O4 — CID 178178425

About tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 178178425) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate
• PubChem CID: 178178425
• Molecular Formula: C34H40N6O4
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.31
• IUPAC Name: tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate
• SMILES: CCOc1ccccc1-c1cccc2cnc(Nc3ccc(C)c(NC(=O)CN4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12
• InChI: InChI=1S/C34H40N6O4/c1-6-43-29-13-8-7-11-26(29)27-12-9-10-24-21-35-32(38-31(24)27)36-25-15-14-23(2)28(20-25)37-30(41)22-39-16-18-40(19-17-39)33(42)44-34(3,4)5/h7-15,20-21H,6,16-19,22H2,1-5H3,(H,37,41)(H,35,36,38)
• InChIKey: PSPDVRLLEDDJOK-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate (CID 178178425) is tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate is CCOc1ccccc1-c1cccc2cnc(Nc3ccc(C)c(NC(=O)CN4CCN(C(=O)OC(C)(C)C)CC4)c3)nc12.

What is the InChIKey of tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate?

The InChIKey is PSPDVRLLEDDJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-6-43-29-13-8-7-11-26(29)27-12-9-10-24-21-35-32(38-31(24)27)36-25-15-14-23(2)28(20-25)37-30(41)22-39-16-18-40(19-17-39)33(42)44-34(3,4)5/h7-15,20-21H,6,16-19,22H2,1-5H3,(H,37,41)(H,35,36,38).

What are the key properties of tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 596.73 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-[[8-(2-ethoxyphenyl)quinazolin-2-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 178178425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).