1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride

C62H57ClF2N14O6 — CID 158372432

About 1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride

1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride (PubChem CID 158372432) has the molecular formula C62H57ClF2N14O6 and a molecular weight of 1167.68 g/mol. Its IUPAC name is 1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride
• PubChem CID: 158372432
• Molecular Formula: C62H57ClF2N14O6
• Molecular Weight: 1167.68 g/mol
• Exact Mass: 1166.42
• IUPAC Name: 1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cc(F)cc(OCc4cnc(C)nc4)c3)cc2)c2cncnc21.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C[C@H]5CCCN5)c5ncncc45)cc3)c2)cn1
• InChI: InChI=1S/C31H28FN7O3.C28H26FN7O2.C3H3ClO/c1-3-29(40)38-10-4-5-24(38)17-39-31-28(16-33-19-36-31)30(37-39)22-6-8-25(9-7-22)42-27-12-23(32)11-26(13-27)41-18-21-14-34-20(2)35-15-21;1-18-32-12-19(13-33-18)16-37-24-9-21(29)10-25(11-24)38-23-6-4-20(5-7-23)27-26-14-30-17-34-28(26)36(35-27)15-22-3-2-8-31-22;1-2-3(4)5/h3,6-9,11-16,19,24H,1,4-5,10,17-18H2,2H3;4-7,9-14,17,22,31H,2-3,8,15-16H2,1H3;2H,1H2/t24-;22-;/m11./s1
• InChIKey: GUTWAPVRXXVBBZ-MROPGOHGSA-N
• XLogP: 11.07
• TPSA: 225.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.68
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride?

The IUPAC name of 1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride (CID 158372432) is 1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride.

What is the SMILES notation for 1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride?

The canonical SMILES for 1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cc(F)cc(OCc4cnc(C)nc4)c3)cc2)c2cncnc21.Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C[C@H]5CCCN5)c5ncncc45)cc3)c2)cn1.

What is the InChIKey of 1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride?

The InChIKey is GUTWAPVRXXVBBZ-MROPGOHGSA-N. The full InChI is InChI=1S/C31H28FN7O3.C28H26FN7O2.C3H3ClO/c1-3-29(40)38-10-4-5-24(38)17-39-31-28(16-33-19-36-31)30(37-39)22-6-8-25(9-7-22)42-27-12-23(32)11-26(13-27)41-18-21-14-34-20(2)35-15-21;1-18-32-12-19(13-33-18)16-37-24-9-21(29)10-25(11-24)38-23-6-4-20(5-7-23)27-26-14-30-17-34-28(26)36(35-27)15-22-3-2-8-31-22;1-2-3(4)5/h3,6-9,11-16,19,24H,1,4-5,10,17-18H2,2H3;4-7,9-14,17,22,31H,2-3,8,15-16H2,1H3;2H,1H2/t24-;22-;/m11./s1.

What are the key properties of 1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride?

1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride has a molecular weight of 1167.68 g/mol, XLogP of 11.07, 18 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine;prop-2-enoyl chloride is sourced from PubChem (CID 158372432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).