1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C73H66ClF4N21O6 — CID 160544695

About 1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 160544695) has the molecular formula C73H66ClF4N21O6 and a molecular weight of 1444.92 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 160544695
• Molecular Formula: C73H66ClF4N21O6
• Molecular Weight: 1444.92 g/mol
• Exact Mass: 1443.51
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(C)cc4)nc3F)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)nc3F)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4)nc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H24FN7O2.C24H21ClFN7O2.C24H21F2N7O2/c1-3-20(34)32-12-4-5-16(13-32)33-25-21(24(27)28-14-29-25)22(31-33)18-10-11-19(30-23(18)26)35-17-8-6-15(2)7-9-17;1-2-19(34)32-11-3-4-15(12-32)33-24-20(23(27)28-13-29-24)21(31-33)17-9-10-18(30-22(17)26)35-16-7-5-14(25)6-8-16;1-2-19(34)32-10-4-6-15(12-32)33-24-20(23(27)28-13-29-24)21(31-33)17-8-9-18(30-22(17)26)35-16-7-3-5-14(25)11-16/h3,6-11,14,16H,1,4-5,12-13H2,2H3,(H2,27,28,29);2,5-10,13,15H,1,3-4,11-12H2,(H2,27,28,29);2-3,5,7-9,11,13,15H,1,4,6,10,12H2,(H2,27,28,29)/t16-;2*15-/m111/s1
• InChIKey: QXGPMWMPBGWBQA-VZPDOOPTSA-N
• XLogP: 12.36
• TPSA: 336.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.92
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 160544695) is 1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(C)cc4)nc3F)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)nc3F)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4)nc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is QXGPMWMPBGWBQA-VZPDOOPTSA-N. The full InChI is InChI=1S/C25H24FN7O2.C24H21ClFN7O2.C24H21F2N7O2/c1-3-20(34)32-12-4-5-16(13-32)33-25-21(24(27)28-14-29-25)22(31-33)18-10-11-19(30-23(18)26)35-17-8-6-15(2)7-9-17;1-2-19(34)32-11-3-4-15(12-32)33-24-20(23(27)28-13-29-24)21(31-33)17-9-10-18(30-22(17)26)35-16-7-5-14(25)6-8-16;1-2-19(34)32-10-4-6-15(12-32)33-24-20(23(27)28-13-29-24)21(31-33)17-8-9-18(30-22(17)26)35-16-7-3-5-14(25)11-16/h3,6-11,14,16H,1,4-5,12-13H2,2H3,(H2,27,28,29);2,5-10,13,15H,1,3-4,11-12H2,(H2,27,28,29);2-3,5,7-9,11,13,15H,1,4,6,10,12H2,(H2,27,28,29)/t16-;2*15-/m111/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1444.92 g/mol, XLogP of 12.36, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-2-fluoro-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(3-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-[2-fluoro-6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160544695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).