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

C27H18ClF2N7O — CID 90232951

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

2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one (PubChem CID 90232951) has the molecular formula C27H18ClF2N7O and a molecular weight of 529.94 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one
• PubChem CID: 90232951
• Molecular Formula: C27H18ClF2N7O
• Molecular Weight: 529.94 g/mol
• Exact Mass: 529.12
• IUPAC Name: 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one
• SMILES: C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2ccc(F)cc2c(=O)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C27H18ClF2N7O/c1-15(35-25-21(24(31)33-14-34-25)9-8-19-7-5-18(30)13-32-19)26-36-23-10-6-17(29)12-22(23)27(38)37(26)20-4-2-3-16(28)11-20/h2-7,10-15H,1H3,(H3,31,33,34,35)/t15-/m0/s1
• InChIKey: NNZUCDOXJNQHEF-HNNXBMFYSA-N
• XLogP: 4.66
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.94
LogP ≤ 5	4.66
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]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one (CID 90232951) is 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-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]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one?

The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one is C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2ccc(F)cc2c(=O)n1-c1cccc(Cl)c1.

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

The InChIKey is NNZUCDOXJNQHEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H18ClF2N7O/c1-15(35-25-21(24(31)33-14-34-25)9-8-19-7-5-18(30)13-32-19)26-36-23-10-6-17(29)12-22(23)27(38)37(26)20-4-2-3-16(28)11-20/h2-7,10-15H,1H3,(H3,31,33,34,35)/t15-/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]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one?

2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one has a molecular weight of 529.94 g/mol, XLogP of 4.66, 4 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]-3-(3-chlorophenyl)-6-fluoroquinazolin-4-one is sourced from PubChem (CID 90232951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).