2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one

C29H23ClFN7O — CID 90232949

About 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one

2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one (PubChem CID 90232949) has the molecular formula C29H23ClFN7O and a molecular weight of 540.00 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one
• PubChem CID: 90232949
• Molecular Formula: C29H23ClFN7O
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one
• SMILES: CCc1cccc(-n2c([C@H](C)Nc3ncnc(N)c3C#Cc3ccc(F)cn3)nc3cccc(Cl)c3c2=O)c1
• InChI: InChI=1S/C29H23ClFN7O/c1-3-18-6-4-7-21(14-18)38-28(37-24-9-5-8-23(30)25(24)29(38)39)17(2)36-27-22(26(32)34-16-35-27)13-12-20-11-10-19(31)15-33-20/h4-11,14-17H,3H2,1-2H3,(H3,32,34,35,36)/t17-/m0/s1
• InChIKey: XZXLWUKJGUCSGT-KRWDZBQOSA-N
• XLogP: 5.08
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.00
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-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one (CID 90232949) is 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one.

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

The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one is CCc1cccc(-n2c([C@H](C)Nc3ncnc(N)c3C#Cc3ccc(F)cn3)nc3cccc(Cl)c3c2=O)c1.

What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one?

The InChIKey is XZXLWUKJGUCSGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H23ClFN7O/c1-3-18-6-4-7-21(14-18)38-28(37-24-9-5-8-23(30)25(24)29(38)39)17(2)36-27-22(26(32)34-16-35-27)13-12-20-11-10-19(31)15-33-20/h4-11,14-17H,3H2,1-2H3,(H3,32,34,35,36)/t17-/m0/s1.

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

2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one has a molecular weight of 540.00 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-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-ethylphenyl)quinazolin-4-one is sourced from PubChem (CID 90232949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).