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

C25H22ClFN8O2 — CID 90232694

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

2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-morpholin-4-ylquinazolin-4-one (PubChem CID 90232694) has the molecular formula C25H22ClFN8O2 and a molecular weight of 520.96 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-morpholin-4-ylquinazolin-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-morpholin-4-ylquinazolin-4-one
• PubChem CID: 90232694
• Molecular Formula: C25H22ClFN8O2
• Molecular Weight: 520.96 g/mol
• Exact Mass: 520.15
• IUPAC Name: 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-morpholin-4-ylquinazolin-4-one
• SMILES: C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1N1CCOCC1
• InChI: InChI=1S/C25H22ClFN8O2/c1-15(32-23-18(22(28)30-14-31-23)8-7-17-6-5-16(27)13-29-17)24-33-20-4-2-3-19(26)21(20)25(36)35(24)34-9-11-37-12-10-34/h2-6,13-15H,9-12H2,1H3,(H3,28,30,31,32)/t15-/m0/s1
• InChIKey: XSLZVBISPAXVBR-HNNXBMFYSA-N
• XLogP: 2.50
• TPSA: 124.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.96
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-morpholin-4-ylquinazolin-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-morpholin-4-ylquinazolin-4-one (CID 90232694) is 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-morpholin-4-ylquinazolin-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-morpholin-4-ylquinazolin-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-morpholin-4-ylquinazolin-4-one is C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1N1CCOCC1.

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-morpholin-4-ylquinazolin-4-one?

The InChIKey is XSLZVBISPAXVBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22ClFN8O2/c1-15(32-23-18(22(28)30-14-31-23)8-7-17-6-5-16(27)13-29-17)24-33-20-4-2-3-19(26)21(20)25(36)35(24)34-9-11-37-12-10-34/h2-6,13-15H,9-12H2,1H3,(H3,28,30,31,32)/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]-5-chloro-3-morpholin-4-ylquinazolin-4-one?

2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-morpholin-4-ylquinazolin-4-one has a molecular weight of 520.96 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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-morpholin-4-ylquinazolin-4-one is sourced from PubChem (CID 90232694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).