1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

C102H111ClN24O12S — CID 158237572

About 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 158237572) has the molecular formula C102H111ClN24O12S and a molecular weight of 1932.69 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 158237572
• Molecular Formula: C102H111ClN24O12S
• Molecular Weight: 1932.69 g/mol
• Exact Mass: 1930.82
• IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@H](OS(C)(=O)=O)C1.Cl.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C27H30N6O3.C25H24N6O2.C22H22N6O.C17H13N5O.C11H21NO5S.ClH/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)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(15-30)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;23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;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;1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15;/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);1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);1-10H,(H3,18,19,20,21,22);9H,5-8H2,1-4H3;1H/t19-;18-;16-;;9-;/m111.0./s1
• InChIKey: DQAJJKHRHOUYQS-ODOWJHGNSA-N
• XLogP: 18.63
• TPSA: 461.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1932.69
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?

The IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 158237572) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@H](OS(C)(=O)=O)C1.Cl.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?

The InChIKey is DQAJJKHRHOUYQS-ODOWJHGNSA-N. The full InChI is InChI=1S/C27H30N6O3.C25H24N6O2.C22H22N6O.C17H13N5O.C11H21NO5S.ClH/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)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(15-30)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;23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;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;1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15;/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);1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);1-10H,(H3,18,19,20,21,22);9H,5-8H2,1-4H3;1H/t19-;18-;16-;;9-;/m111.0./s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 1932.69 g/mol, XLogP of 18.63, 18 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate;3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 158237572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).