2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one

C34H34N8O3S — CID 123265270

About 2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one

2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one (PubChem CID 123265270) has the molecular formula C34H34N8O3S and a molecular weight of 634.77 g/mol. Its IUPAC name is 2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one
• PubChem CID: 123265270
• Molecular Formula: C34H34N8O3S
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.25
• IUPAC Name: 2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one
• SMILES: CCOc1nc(-c2cnc(N)nc2NC(C)c2nc3cccc(C4=CN=C(OC)CC(CC)=C4)c3c(=O)n2-c2ccccc2)cs1
• InChI: InChI=1S/C34H34N8O3S/c1-5-21-15-22(17-36-28(16-21)44-4)24-13-10-14-26-29(24)32(43)42(23-11-8-7-9-12-23)31(39-26)20(3)38-30-25(18-37-33(35)41-30)27-19-46-34(40-27)45-6-2/h7-15,17-20H,5-6,16H2,1-4H3,(H3,35,37,38,41)
• InChIKey: NOFQRAVXXFLPFY-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 142.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one?

The IUPAC name of 2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one (CID 123265270) is 2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one is CCOc1nc(-c2cnc(N)nc2NC(C)c2nc3cccc(C4=CN=C(OC)CC(CC)=C4)c3c(=O)n2-c2ccccc2)cs1.

What is the InChIKey of 2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one?

The InChIKey is NOFQRAVXXFLPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O3S/c1-5-21-15-22(17-36-28(16-21)44-4)24-13-10-14-26-29(24)32(43)42(23-11-8-7-9-12-23)31(39-26)20(3)38-30-25(18-37-33(35)41-30)27-19-46-34(40-27)45-6-2/h7-15,17-20H,5-6,16H2,1-4H3,(H3,35,37,38,41).

What are the key properties of 2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one?

2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one has a molecular weight of 634.77 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-amino-5-(2-ethoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-5-(4-ethyl-2-methoxy-3H-azepin-6-yl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 123265270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).