2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one

C30H26F2N8O3 — CID 118493506

About 2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one

2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one (PubChem CID 118493506) has the molecular formula C30H26F2N8O3 and a molecular weight of 584.59 g/mol. Its IUPAC name is 2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
• PubChem CID: 118493506
• Molecular Formula: C30H26F2N8O3
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.21
• IUPAC Name: 2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
• SMILES: COc1cc(-c2cccc3nc(C(C)Nc4nc(N)ncc4C(=O)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1
• InChI: InChI=1S/C30H26F2N8O3/c1-17(36-25-21(14-35-29(33)38-25)27(41)39-15-30(31,32)16-39)26-37-22-10-6-9-20(18-11-12-34-23(13-18)43-2)24(22)28(42)40(26)19-7-4-3-5-8-19/h3-14,17H,15-16H2,1-2H3,(H3,33,35,36,38)
• InChIKey: CVTIOGBWPQEYJH-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 141.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?

The IUPAC name of 2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one (CID 118493506) is 2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one is COc1cc(-c2cccc3nc(C(C)Nc4nc(N)ncc4C(=O)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1.

What is the InChIKey of 2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?

The InChIKey is CVTIOGBWPQEYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8O3/c1-17(36-25-21(14-35-29(33)38-25)27(41)39-15-30(31,32)16-39)26-37-22-10-6-9-20(18-11-12-34-23(13-18)43-2)24(22)28(42)40(26)19-7-4-3-5-8-19/h3-14,17H,15-16H2,1-2H3,(H3,33,35,36,38).

What are the key properties of 2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one?

2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one has a molecular weight of 584.59 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one is sourced from PubChem (CID 118493506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).