1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one

C78H75FN22O7 — CID 158037261

About 1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one

1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one (PubChem CID 158037261) has the molecular formula C78H75FN22O7 and a molecular weight of 1451.60 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one
• PubChem CID: 158037261
• Molecular Formula: C78H75FN22O7
• Molecular Weight: 1451.60 g/mol
• Exact Mass: 1450.62
• IUPAC Name: 1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one
• SMILES: CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3F)c3c(N)ncnc32)C1.CN(C)CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c3c(N)ncnc32)C1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)nc1)nn2[C@@H]1CCCN(C(=O)C#CCCO)C1
• InChI: InChI=1S/C27H28N8O2.C26H25N7O3.C25H22FN7O2/c1-33(2)14-7-11-23(36)34-15-6-8-20(17-34)35-27-24(26(28)30-18-31-27)25(32-35)19-12-13-22(29-16-19)37-21-9-4-3-5-10-21;27-25-23-24(18-11-12-21(28-15-18)36-20-8-2-1-3-9-20)31-33(26(23)30-17-29-25)19-7-6-13-32(16-19)22(35)10-4-5-14-34;1-2-7-20(34)32-13-6-8-16(14-32)33-25-21(24(27)28-15-29-25)22(31-33)18-11-12-19(30-23(18)26)35-17-9-4-3-5-10-17/h3-5,9-10,12-13,16,18,20H,6,8,14-15,17H2,1-2H3,(H2,28,30,31);1-3,8-9,11-12,15,17,19,34H,5-7,13-14,16H2,(H2,27,29,30);3-5,9-12,15-16H,6,8,13-14H2,1H3,(H2,27,28,29)/t20-;19-;16-/m111/s1
• InChIKey: FHXFBCZNTUVBLV-AMKRAYAWSA-N
• XLogP: 9.39
• TPSA: 359.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.60
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one (CID 158037261) is 1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one is CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3F)c3c(N)ncnc32)C1.CN(C)CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c3c(N)ncnc32)C1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)nc1)nn2[C@@H]1CCCN(C(=O)C#CCCO)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one?

The InChIKey is FHXFBCZNTUVBLV-AMKRAYAWSA-N. The full InChI is InChI=1S/C27H28N8O2.C26H25N7O3.C25H22FN7O2/c1-33(2)14-7-11-23(36)34-15-6-8-20(17-34)35-27-24(26(28)30-18-31-27)25(32-35)19-12-13-22(29-16-19)37-21-9-4-3-5-10-21;27-25-23-24(18-11-12-21(28-15-18)36-20-8-2-1-3-9-20)31-33(26(23)30-17-29-25)19-7-6-13-32(16-19)22(35)10-4-5-14-34;1-2-7-20(34)32-13-6-8-16(14-32)33-25-21(24(27)28-15-29-25)22(31-33)18-11-12-19(30-23(18)26)35-17-9-4-3-5-10-17/h3-5,9-10,12-13,16,18,20H,6,8,14-15,17H2,1-2H3,(H2,28,30,31);1-3,8-9,11-12,15,17,19,34H,5-7,13-14,16H2,(H2,27,29,30);3-5,9-12,15-16H,6,8,13-14H2,1H3,(H2,27,28,29)/t20-;19-;16-/m111/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one?

1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one has a molecular weight of 1451.60 g/mol, XLogP of 9.39, 14 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-yn-1-one;1-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-hydroxypent-2-yn-1-one is sourced from PubChem (CID 158037261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).