tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate

C28H28ClN5O4 — CID 69491695

About tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate (PubChem CID 69491695) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate
• PubChem CID: 69491695
• Molecular Formula: C28H28ClN5O4
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.18
• IUPAC Name: tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(Oc2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)C1
• InChI: InChI=1S/C28H28ClN5O4/c1-28(2,3)38-27(35)34-14-21(15-34)37-20-8-9-24-22(13-20)26(32-17-31-24)33-18-7-10-25(23(29)12-18)36-16-19-6-4-5-11-30-19/h4-13,17,21H,14-16H2,1-3H3,(H,31,32,33)
• InChIKey: NOFYODMERHJHDP-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate (CID 69491695) is tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3c2)C1.

What is the InChIKey of tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate?

The InChIKey is NOFYODMERHJHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4/c1-28(2,3)38-27(35)34-14-21(15-34)37-20-8-9-24-22(13-20)26(32-17-31-24)33-18-7-10-25(23(29)12-18)36-16-19-6-4-5-11-30-19/h4-13,17,21H,14-16H2,1-3H3,(H,31,32,33).

What are the key properties of tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate?

tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate has a molecular weight of 534.02 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 69491695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).