1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone

C23H19F2N7OS — CID 170242477

About 1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone (PubChem CID 170242477) has the molecular formula C23H19F2N7OS and a molecular weight of 479.52 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 170242477
• Molecular Formula: C23H19F2N7OS
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.13
• IUPAC Name: 1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CC[C@H](n2nc(C#Cc3c(F)cc4sc(C5CC5)nc4c3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C23H19F2N7OS/c1-11(33)31-7-6-13(9-31)32-22-18(21(26)27-10-28-22)16(30-32)5-4-14-15(24)8-17-20(19(14)25)29-23(34-17)12-2-3-12/h8,10,12-13H,2-3,6-7,9H2,1H3,(H2,26,27,28)/t13-/m0/s1
• InChIKey: GSROUIIYGXGYKT-ZDUSSCGKSA-N
• XLogP: 3.37
• TPSA: 102.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone (CID 170242477) is 1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](n2nc(C#Cc3c(F)cc4sc(C5CC5)nc4c3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is GSROUIIYGXGYKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19F2N7OS/c1-11(33)31-7-6-13(9-31)32-22-18(21(26)27-10-28-22)16(30-32)5-4-14-15(24)8-17-20(19(14)25)29-23(34-17)12-2-3-12/h8,10,12-13H,2-3,6-7,9H2,1H3,(H2,26,27,28)/t13-/m0/s1.

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

1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 479.52 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-3-[2-(2-cyclopropyl-4,6-difluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 170242477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).