1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C₇₉H₈₆N₁₈O₉ — CID 158723546

About 1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158723546) has the molecular formula C₇₉H₈₆N₁₈O₉ and a molecular weight of 1431.67 g/mol. Its IUPAC name is 1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158723546
• Molecular Formula: C₇₉H₈₆N₁₈O₉
• Molecular Weight: 1431.67 g/mol
• Exact Mass: 1430.68
• IUPAC Name: 1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=CC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.CC(C)(C)OC(=O)N1CCC[C@@H]1CO.CC(C)(C)OC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C27H30N6O3.C25H24N6O2.C17H13N5O.C10H19NO3/c1-27(2,3)36-26(34)32-15-7-8-19(32)16-33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20;1-2-21(32)30-14-6-7-18(30)15-31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30);2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28);1-10H,(H3,18,19,20,21,22);8,12H,4-7H2,1-3H3/t19-;18-;;8-/m11.1/s1
• InChIKey: IKFFTYXJDCFYPF-WGKLFMOASA-N
• XLogP: 14.08
• TPSA: 347.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.67
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 158723546) is 1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is C=CC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.CC(C)(C)OC(=O)N1CCC[C@@H]1CO.CC(C)(C)OC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.

What is the InChIKey of 1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is IKFFTYXJDCFYPF-WGKLFMOASA-N. The full InChI is InChI=1S/C27H30N6O3.C25H24N6O2.C17H13N5O.C10H19NO3/c1-27(2,3)36-26(34)32-15-7-8-19(32)16-33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20;1-2-21(32)30-14-6-7-18(30)15-31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30);2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28);1-10H,(H3,18,19,20,21,22);8,12H,4-7H2,1-3H3/t19-;18-;;8-/m11.1/s1.

What are the key properties of 1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1431.67 g/mol, XLogP of 14.08, 15 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;tert-butyl (2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158723546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158723546 — identifiers, structure, computed properties (public domain)

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