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

C27H17F4N7O — CID 90236397

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

2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one (PubChem CID 90236397) has the molecular formula C27H17F4N7O and a molecular weight of 531.47 g/mol. Its IUPAC name is 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
• PubChem CID: 90236397
• Molecular Formula: C27H17F4N7O
• Molecular Weight: 531.47 g/mol
• Exact Mass: 531.14
• IUPAC Name: 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
• SMILES: Nc1ncnc(NCCc2nc3cccc(F)c3c(=O)n2-c2cc(F)cc(F)c2)c1C#Cc1ccc(F)cn1
• InChI: InChI=1S/C27H17F4N7O/c28-15-4-5-18(34-13-15)6-7-20-25(32)35-14-36-26(20)33-9-8-23-37-22-3-1-2-21(31)24(22)27(39)38(23)19-11-16(29)10-17(30)12-19/h1-5,10-14H,8-9H2,(H3,32,33,35,36)
• InChIKey: RCEJZXKENRBWFC-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	3.76
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-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one?

The IUPAC name of 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one (CID 90236397) is 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one.

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

The canonical SMILES for 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one is Nc1ncnc(NCCc2nc3cccc(F)c3c(=O)n2-c2cc(F)cc(F)c2)c1C#Cc1ccc(F)cn1.

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

The InChIKey is RCEJZXKENRBWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N7O/c28-15-4-5-18(34-13-15)6-7-20-25(32)35-14-36-26(20)33-9-8-23-37-22-3-1-2-21(31)24(22)27(39)38(23)19-11-16(29)10-17(30)12-19/h1-5,10-14H,8-9H2,(H3,32,33,35,36).

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

2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one has a molecular weight of 531.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one is sourced from PubChem (CID 90236397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).