2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one

C25H18FN9O — CID 90232914

IUPAC2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one
SMILESC[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(F)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C25H18FN9O/c1-15(33-23-18(22(27)31-14-32-23)8-7-16-12-29-10-11-30-16)24-34-20-6-2-5-19(26)21(20)25(36)35(24)17-4-3-9-28-13-17/h2-6,9-15H,1H3,(H3,27,31,32,33)/t15-/m0/s1
InChIKeyYEIATYTWYNVXMF-HNNXBMFYSA-N
MW479.48 g/mol
LogP2.65
Rot. Bonds4

About 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one

2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one (PubChem CID 90232914) has the molecular formula C25H18FN9O and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one
PubChem CID90232914
Molecular FormulaC25H18FN9O
Molecular Weight479.48 g/mol
Exact Mass479.16
IUPAC Name2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one
SMILESC[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(F)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C25H18FN9O/c1-15(33-23-18(22(27)31-14-32-23)8-7-16-12-29-10-11-30-16)24-34-20-6-2-5-19(26)21(20)25(36)35(24)17-4-3-9-28-13-17/h2-6,9-15H,1H3,(H3,27,31,32,33)/t15-/m0/s1
InChIKeyYEIATYTWYNVXMF-HNNXBMFYSA-N
XLogP2.65
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one (CID 90232914) is 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one is C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(F)c2c(=O)n1-c1cccnc1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one?
The InChIKey is YEIATYTWYNVXMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H18FN9O/c1-15(33-23-18(22(27)31-14-32-23)8-7-16-12-29-10-11-30-16)24-34-20-6-2-5-19(26)21(20)25(36)35(24)17-4-3-9-28-13-17/h2-6,9-15H,1H3,(H3,27,31,32,33)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one?
2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one has a molecular weight of 479.48 g/mol, XLogP of 2.65, 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-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-pyridin-3-ylquinazolin-4-one is sourced from PubChem (CID 90232914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).