1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C22H18ClFN8O2 — CID 121471908

About 1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 121471908) has the molecular formula C22H18ClFN8O2 and a molecular weight of 480.89 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 121471908
• Molecular Formula: C22H18ClFN8O2
• Molecular Weight: 480.89 g/mol
• Exact Mass: 480.12
• IUPAC Name: 1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4nccc(Cl)n4)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C22H18ClFN8O2/c1-2-17(33)31-8-6-12(10-31)32-21-18(20(25)27-11-28-21)19(30-32)14-4-3-13(9-15(14)24)34-22-26-7-5-16(23)29-22/h2-5,7,9,11-12H,1,6,8,10H2,(H2,25,27,28)
• InChIKey: KTKFBYRSEASFRE-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 124.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.89
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 121471908) is 1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]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-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4nccc(Cl)n4)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is KTKFBYRSEASFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN8O2/c1-2-17(33)31-8-6-12(10-31)32-21-18(20(25)27-11-28-21)19(30-32)14-4-3-13(9-15(14)24)34-22-26-7-5-16(23)29-22/h2-5,7,9,11-12H,1,6,8,10H2,(H2,25,27,28).

What are the key properties of 1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 480.89 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121471908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).