1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C24H21FN8O2 — CID 166973325

About 1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166973325) has the molecular formula C24H21FN8O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166973325
• Molecular Formula: C24H21FN8O2
• Molecular Weight: 472.48 g/mol
• Exact Mass: 472.18
• IUPAC Name: 1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4nc(N5CCC5)oc4cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H21FN8O2/c1-2-20(34)32-9-6-15(12-32)33-23-21(22(26)27-13-28-23)17(30-33)5-4-14-10-18-19(11-16(14)25)35-24(29-18)31-7-3-8-31/h2,10-11,13,15H,1,3,6-9,12H2,(H2,26,27,28)/t15-/m0/s1
• InChIKey: OHNSGINFGICGEN-HNNXBMFYSA-N
• XLogP: 2.26
• TPSA: 119.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.48
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166973325) is 1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4nc(N5CCC5)oc4cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is OHNSGINFGICGEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21FN8O2/c1-2-20(34)32-9-6-15(12-32)33-23-21(22(26)27-13-28-23)17(30-33)5-4-14-10-18-19(11-16(14)25)35-24(29-18)31-7-3-8-31/h2,10-11,13,15H,1,3,6-9,12H2,(H2,26,27,28)/t15-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 472.48 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166973325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).