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

C28H18F5N7O — CID 90232640

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

2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one (PubChem CID 90232640) has the molecular formula C28H18F5N7O and a molecular weight of 563.49 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
• PubChem CID: 90232640
• Molecular Formula: C28H18F5N7O
• Molecular Weight: 563.49 g/mol
• Exact Mass: 563.15
• IUPAC Name: 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
• SMILES: CC(Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(C(F)F)c2c(=O)n1-c1cc(F)cc(F)c1
• InChI: InChI=1S/C28H18F5N7O/c1-14(38-26-21(25(34)36-13-37-26)8-7-18-6-5-15(29)12-35-18)27-39-22-4-2-3-20(24(32)33)23(22)28(41)40(27)19-10-16(30)9-17(31)11-19/h2-6,9-14,24H,1H3,(H3,34,36,37,38)
• InChIKey: WSMXGSNVEBSIBH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	5.08
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]-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one?

The IUPAC name of 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one (CID 90232640) is 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one.

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

The canonical SMILES for 2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one is CC(Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(C(F)F)c2c(=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]-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one?

The InChIKey is WSMXGSNVEBSIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F5N7O/c1-14(38-26-21(25(34)36-13-37-26)8-7-18-6-5-15(29)12-35-18)27-39-22-4-2-3-20(24(32)33)23(22)28(41)40(27)19-10-16(30)9-17(31)11-19/h2-6,9-14,24H,1H3,(H3,34,36,37,38).

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

2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one has a molecular weight of 563.49 g/mol, XLogP of 5.08, 5 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]-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 90232640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).