1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile

C29H28FN9O2 — CID 170746647

About 1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile

1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile (PubChem CID 170746647) has the molecular formula C29H28FN9O2 and a molecular weight of 553.60 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile
• PubChem CID: 170746647
• Molecular Formula: C29H28FN9O2
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.23
• IUPAC Name: 1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(c2[nH]nc3ncnc(Nc4ccc(Oc5ccnc(N6CCC(C#N)C6)c5)cc4F)c23)CC1
• InChI: InChI=1S/C29H28FN9O2/c1-2-25(40)38-11-7-19(8-12-38)27-26-28(33-17-34-29(26)37-36-27)35-23-4-3-20(13-22(23)30)41-21-5-9-32-24(14-21)39-10-6-18(15-31)16-39/h2-5,9,13-14,17-19H,1,6-8,10-12,16H2,(H2,33,34,35,36,37)
• InChIKey: CXTRSBBEPTWQCA-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 135.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
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-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile?

The IUPAC name of 1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile (CID 170746647) is 1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for 1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile?

The canonical SMILES for 1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile is C=CC(=O)N1CCC(c2[nH]nc3ncnc(Nc4ccc(Oc5ccnc(N6CCC(C#N)C6)c5)cc4F)c23)CC1.

What is the InChIKey of 1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile?

The InChIKey is CXTRSBBEPTWQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN9O2/c1-2-25(40)38-11-7-19(8-12-38)27-26-28(33-17-34-29(26)37-36-27)35-23-4-3-20(13-22(23)30)41-21-5-9-32-24(14-21)39-10-6-18(15-31)16-39/h2-5,9,13-14,17-19H,1,6-8,10-12,16H2,(H2,33,34,35,36,37).

What are the key properties of 1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile?

1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile has a molecular weight of 553.60 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-fluoro-4-[[3-(1-prop-2-enoylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 170746647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).