2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one

C27H19ClFN7O2 — CID 90232794

About 2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one

2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one (PubChem CID 90232794) has the molecular formula C27H19ClFN7O2 and a molecular weight of 527.95 g/mol. Its IUPAC name is 2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one
• PubChem CID: 90232794
• Molecular Formula: C27H19ClFN7O2
• Molecular Weight: 527.95 g/mol
• Exact Mass: 527.13
• IUPAC Name: 2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one
• SMILES: Nc1ncnc(N[C@@H](CO)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#Cc1ccc(F)cn1
• InChI: InChI=1S/C27H19ClFN7O2/c28-20-7-4-8-21-23(20)27(38)36(18-5-2-1-3-6-18)26(35-21)22(14-37)34-25-19(24(30)32-15-33-25)12-11-17-10-9-16(29)13-31-17/h1-10,13,15,22,37H,14H2,(H3,30,32,33,34)/t22-/m0/s1
• InChIKey: GIYZSOPWFWQREQ-QFIPXVFZSA-N
• XLogP: 3.49
• TPSA: 131.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.95
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one?

The IUPAC name of 2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one (CID 90232794) is 2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one is Nc1ncnc(N[C@@H](CO)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#Cc1ccc(F)cn1.

What is the InChIKey of 2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one?

The InChIKey is GIYZSOPWFWQREQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H19ClFN7O2/c28-20-7-4-8-21-23(20)27(38)36(18-5-2-1-3-6-18)26(35-21)22(14-37)34-25-19(24(30)32-15-33-25)12-11-17-10-9-16(29)13-31-17/h1-10,13,15,22,37H,14H2,(H3,30,32,33,34)/t22-/m0/s1.

What are the key properties of 2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one?

2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one has a molecular weight of 527.95 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-hydroxyethyl]-5-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 90232794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).