1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C27H26FN5O2 — CID 159810264

About 1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 159810264) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 159810264
• Molecular Formula: C27H26FN5O2
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.21
• IUPAC Name: 1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC1Cn1nc(-c2ccc(Oc3cccc(C(C)F)c3)cc2)c2cncnc21
• InChI: InChI=1S/C27H26FN5O2/c1-3-25(34)32-13-5-7-21(32)16-33-27-24(15-29-17-30-27)26(31-33)19-9-11-22(12-10-19)35-23-8-4-6-20(14-23)18(2)28/h3-4,6,8-12,14-15,17-18,21H,1,5,7,13,16H2,2H3
• InChIKey: NKXXWTVHLZYEBG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 159810264) is 1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1Cn1nc(-c2ccc(Oc3cccc(C(C)F)c3)cc2)c2cncnc21.

What is the InChIKey of 1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is NKXXWTVHLZYEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-3-25(34)32-13-5-7-21(32)16-33-27-24(15-29-17-30-27)26(31-33)19-9-11-22(12-10-19)35-23-8-4-6-20(14-23)18(2)28/h3-4,6,8-12,14-15,17-18,21H,1,5,7,13,16H2,2H3.

What are the key properties of 1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 471.54 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159810264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).