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

C24H20FN7OS — CID 170154628

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

1-[3-[4-amino-3-[2-(2-cyclopropyl-6-fluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170154628) has the molecular formula C24H20FN7OS and a molecular weight of 473.54 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[2-(2-cyclopropyl-6-fluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[2-(2-cyclopropyl-6-fluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170154628
• Molecular Formula: C24H20FN7OS
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.14
• IUPAC Name: 1-[3-[4-amino-3-[2-(2-cyclopropyl-6-fluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(C#Cc3cc4nc(C5CC5)sc4cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H20FN7OS/c1-2-20(33)31-8-7-15(11-31)32-23-21(22(26)27-12-28-23)17(30-32)6-5-14-9-18-19(10-16(14)25)34-24(29-18)13-3-4-13/h2,9-10,12-13,15H,1,3-4,7-8,11H2,(H2,26,27,28)
• InChIKey: XDCGMDVUVYWCGU-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 102.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-[4-amino-3-[2-(2-cyclopropyl-6-fluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[2-(2-cyclopropyl-6-fluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 170154628) is 1-[3-[4-amino-3-[2-(2-cyclopropyl-6-fluoro-1,3-benzothiazol-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-[3-[4-amino-3-[2-(2-cyclopropyl-6-fluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[2-(2-cyclopropyl-6-fluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(C#Cc3cc4nc(C5CC5)sc4cc3F)c3c(N)ncnc32)C1.

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

The InChIKey is XDCGMDVUVYWCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7OS/c1-2-20(33)31-8-7-15(11-31)32-23-21(22(26)27-12-28-23)17(30-32)6-5-14-9-18-19(10-16(14)25)34-24(29-18)13-3-4-13/h2,9-10,12-13,15H,1,3-4,7-8,11H2,(H2,26,27,28).

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

1-[3-[4-amino-3-[2-(2-cyclopropyl-6-fluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 473.54 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[2-(2-cyclopropyl-6-fluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170154628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).