2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one

C27H17F4N7O — CID 90232553

About 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one

2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one (PubChem CID 90232553) has the molecular formula C27H17F4N7O and a molecular weight of 531.47 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one
• PubChem CID: 90232553
• Molecular Formula: C27H17F4N7O
• Molecular Weight: 531.47 g/mol
• Exact Mass: 531.14
• IUPAC Name: 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one
• SMILES: CC(Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1
• InChI: InChI=1S/C27H17F4N7O/c1-14(36-25-21(24(32)34-13-35-25)8-7-18-6-5-15(28)12-33-18)26-37-23-20(3-2-4-22(23)31)27(39)38(26)19-10-16(29)9-17(30)11-19/h2-6,9-14H,1H3,(H3,32,34,35,36)
• InChIKey: UQSQYUQDQCIJQR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one?

The IUPAC name of 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one (CID 90232553) is 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one.

What is the SMILES notation for 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one?

The canonical SMILES for 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one is CC(Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1.

What is the InChIKey of 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one?

The InChIKey is UQSQYUQDQCIJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N7O/c1-14(36-25-21(24(32)34-13-35-25)8-7-18-6-5-15(28)12-33-18)26-37-23-20(3-2-4-22(23)31)27(39)38(26)19-10-16(29)9-17(30)11-19/h2-6,9-14H,1H3,(H3,32,34,35,36).

What are the key properties of 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one?

2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one has a molecular weight of 531.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-8-fluoroquinazolin-4-one is sourced from PubChem (CID 90232553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).