2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate

C28H21ClN6O5 — CID 162390766

About 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate

2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 162390766) has the molecular formula C28H21ClN6O5 and a molecular weight of 556.97 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 162390766
• Molecular Formula: C28H21ClN6O5
• Molecular Weight: 556.97 g/mol
• Exact Mass: 556.13
• IUPAC Name: 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: O=C(OC#Cc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1[N+](=O)[O-])N1CC2CC2C1
• InChI: InChI=1S/C28H21ClN6O5/c29-23-11-20(4-5-26(23)40-15-21-3-1-2-7-30-21)33-27-22-12-25(35(37)38)17(10-24(22)31-16-32-27)6-8-39-28(36)34-13-18-9-19(18)14-34/h1-5,7,10-12,16,18-19H,9,13-15H2,(H,31,32,33)
• InChIKey: WDZCKHKQWMTQIG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 132.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.97
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 162390766) is 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate is O=C(OC#Cc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1[N+](=O)[O-])N1CC2CC2C1.

What is the InChIKey of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is WDZCKHKQWMTQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN6O5/c29-23-11-20(4-5-26(23)40-15-21-3-1-2-7-30-21)33-27-22-12-25(35(37)38)17(10-24(22)31-16-32-27)6-8-39-28(36)34-13-18-9-19(18)14-34/h1-5,7,10-12,16,18-19H,9,13-15H2,(H,31,32,33).

What are the key properties of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate?

2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 556.97 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]ethynyl 3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 162390766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).