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

C27H20FN7O2 — CID 90232589

IUPAC2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-hydroxy-3-phenylquinazolin-4-one
SMILESC[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H20FN7O2/c1-16(33-25-20(24(29)31-15-32-25)13-12-18-11-10-17(28)14-30-18)26-34-21-8-5-9-22(36)23(21)27(37)35(26)19-6-3-2-4-7-19/h2-11,14-16,36H,1H3,(H3,29,31,32,33)/t16-/m0/s1
InChIKeyUDSUEJHCGOANCP-INIZCTEOSA-N
MW493.50 g/mol
LogP3.57
Rot. Bonds4

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

2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-hydroxy-3-phenylquinazolin-4-one (PubChem CID 90232589) has the molecular formula C27H20FN7O2 and a molecular weight of 493.50 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-hydroxy-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-hydroxy-3-phenylquinazolin-4-one
PubChem CID90232589
Molecular FormulaC27H20FN7O2
Molecular Weight493.50 g/mol
Exact Mass493.17
IUPAC Name2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-hydroxy-3-phenylquinazolin-4-one
SMILESC[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H20FN7O2/c1-16(33-25-20(24(29)31-15-32-25)13-12-18-11-10-17(28)14-30-18)26-34-21-8-5-9-22(36)23(21)27(37)35(26)19-6-3-2-4-7-19/h2-11,14-16,36H,1H3,(H3,29,31,32,33)/t16-/m0/s1
InChIKeyUDSUEJHCGOANCP-INIZCTEOSA-N
XLogP3.57
TPSA131.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-hydroxy-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-hydroxy-3-phenylquinazolin-4-one (CID 90232589) is 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-hydroxy-3-phenylquinazolin-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-hydroxy-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-hydroxy-3-phenylquinazolin-4-one is C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(O)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-hydroxy-3-phenylquinazolin-4-one?
The InChIKey is UDSUEJHCGOANCP-INIZCTEOSA-N. The full InChI is InChI=1S/C27H20FN7O2/c1-16(33-25-20(24(29)31-15-32-25)13-12-18-11-10-17(28)14-30-18)26-34-21-8-5-9-22(36)23(21)27(37)35(26)19-6-3-2-4-7-19/h2-11,14-16,36H,1H3,(H3,29,31,32,33)/t16-/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-hydroxy-3-phenylquinazolin-4-one?
2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-hydroxy-3-phenylquinazolin-4-one has a molecular weight of 493.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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-hydroxy-3-phenylquinazolin-4-one is sourced from PubChem (CID 90232589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).