1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

C68H65ClF3N21O6 — CID 157164906

About 1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 157164906) has the molecular formula C68H65ClF3N21O6 and a molecular weight of 1364.86 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 157164906
• Molecular Formula: C68H65ClF3N21O6
• Molecular Weight: 1364.86 g/mol
• Exact Mass: 1363.51
• IUPAC Name: 1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
• SMILES: C=CC(=O)N1CC[C@H](n2nc(-c3ccc(Oc4ccccc4)nc3F)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc(Oc4ccccc4)nc3F)c3c(N)ncnc32)C1.Cl.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)nc1F)nn2[C@H]1CCNC1
• InChI: InChI=1S/C25H26FN7O3.C23H20FN7O2.C20H18FN7O.ClH/c1-25(2,3)36-24(34)32-12-11-15(13-32)33-23-19(22(27)28-14-29-23)20(31-33)17-9-10-18(30-21(17)26)35-16-7-5-4-6-8-16;1-2-18(32)30-11-10-14(12-30)31-23-19(22(25)26-13-27-23)20(29-31)16-8-9-17(28-21(16)24)33-15-6-4-3-5-7-15;21-18-14(6-7-15(26-18)29-13-4-2-1-3-5-13)17-16-19(22)24-11-25-20(16)28(27-17)12-8-9-23-10-12;/h4-10,14-15H,11-13H2,1-3H3,(H2,27,28,29);2-9,13-14H,1,10-12H2,(H2,25,26,27);1-7,11-12,23H,8-10H2,(H2,22,24,25);1H/t15-;14-;12-;/m000./s1
• InChIKey: WDFCYKMSPNYUCF-DSVDHPBHSA-N
• XLogP: 11.30
• TPSA: 337.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.86
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?

The IUPAC name of 1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 157164906) is 1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

What is the SMILES notation for 1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?

The canonical SMILES for 1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is C=CC(=O)N1CC[C@H](n2nc(-c3ccc(Oc4ccccc4)nc3F)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc(Oc4ccccc4)nc3F)c3c(N)ncnc32)C1.Cl.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)nc1F)nn2[C@H]1CCNC1.

What is the InChIKey of 1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?

The InChIKey is WDFCYKMSPNYUCF-DSVDHPBHSA-N. The full InChI is InChI=1S/C25H26FN7O3.C23H20FN7O2.C20H18FN7O.ClH/c1-25(2,3)36-24(34)32-12-11-15(13-32)33-23-19(22(27)28-14-29-23)20(31-33)17-9-10-18(30-21(17)26)35-16-7-5-4-6-8-16;1-2-18(32)30-11-10-14(12-30)31-23-19(22(25)26-13-27-23)20(29-31)16-8-9-17(28-21(16)24)33-15-6-4-3-5-7-15;21-18-14(6-7-15(26-18)29-13-4-2-1-3-5-13)17-16-19(22)24-11-25-20(16)28(27-17)12-8-9-23-10-12;/h4-10,14-15H,11-13H2,1-3H3,(H2,27,28,29);2-9,13-14H,1,10-12H2,(H2,25,26,27);1-7,11-12,23H,8-10H2,(H2,22,24,25);1H/t15-;14-;12-;/m000./s1.

What are the key properties of 1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?

1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 1364.86 g/mol, XLogP of 11.30, 13 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (3S)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(2-fluoro-6-phenoxy-3-pyridinyl)-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 157164906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).