1-[3-[4-amino-3-[2-(6,7-difluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C22H18F2N8O — CID 170388805

About 1-[3-[4-amino-3-[2-(6,7-difluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[2-(6,7-difluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170388805) has the molecular formula C22H18F2N8O and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[2-(6,7-difluoro-1-methylbenzimidazol-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-(6,7-difluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170388805
• Molecular Formula: C22H18F2N8O
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-[3-[4-amino-3-[2-(6,7-difluoro-1-methylbenzimidazol-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#Cc3cc4ncn(C)c4c(F)c3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C22H18F2N8O/c1-3-16(33)31-7-6-13(9-31)32-22-17(21(25)26-10-27-22)14(29-32)5-4-12-8-15-20(19(24)18(12)23)30(2)11-28-15/h3,8,10-11,13H,1,6-7,9H2,2H3,(H2,25,26,27)
• InChIKey: QDSGMPVJQZQHEX-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 107.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	1.93
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-(6,7-difluoro-1-methylbenzimidazol-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-(6,7-difluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 170388805) is 1-[3-[4-amino-3-[2-(6,7-difluoro-1-methylbenzimidazol-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-(6,7-difluoro-1-methylbenzimidazol-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-(6,7-difluoro-1-methylbenzimidazol-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#Cc3cc4ncn(C)c4c(F)c3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[2-(6,7-difluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is QDSGMPVJQZQHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N8O/c1-3-16(33)31-7-6-13(9-31)32-22-17(21(25)26-10-27-22)14(29-32)5-4-12-8-15-20(19(24)18(12)23)30(2)11-28-15/h3,8,10-11,13H,1,6-7,9H2,2H3,(H2,25,26,27).

What are the key properties of 1-[3-[4-amino-3-[2-(6,7-difluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[2-(6,7-difluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 448.44 g/mol, XLogP of 1.93, 2 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-(6,7-difluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170388805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).