2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate

C48H43ClN10O8 — CID 172547541

About 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate

2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate (PubChem CID 172547541) has the molecular formula C48H43ClN10O8 and a molecular weight of 923.39 g/mol. Its IUPAC name is 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
• PubChem CID: 172547541
• Molecular Formula: C48H43ClN10O8
• Molecular Weight: 923.39 g/mol
• Exact Mass: 922.30
• IUPAC Name: 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
• SMILES: C=C(COC(=O)N1C(=O)CCC(N2Cc3cc(CNC(=O)Nc4cccc(Cl)c4)ccc3C2=O)C1=O)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C48H43ClN10O8/c1-28(44(61)56-20-6-9-34(25-56)59-43-40(42(50)52-27-53-43)41(55-59)30-13-15-36(16-14-30)67-35-10-3-2-4-11-35)26-66-48(65)58-39(60)19-18-38(46(58)63)57-24-31-21-29(12-17-37(31)45(57)62)23-51-47(64)54-33-8-5-7-32(49)22-33/h2-5,7-8,10-17,21-22,27,34,38H,1,6,9,18-20,23-26H2,(H2,50,52,53)(H2,51,54,64)/t34-,38?/m1/s1
• InChIKey: XBQDZFIGJWFMGR-ZCJFERALSA-N
• XLogP: 6.87
• TPSA: 224.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.39
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

The IUPAC name of 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate (CID 172547541) is 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate.

What is the SMILES notation for 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

The canonical SMILES for 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate is C=C(COC(=O)N1C(=O)CCC(N2Cc3cc(CNC(=O)Nc4cccc(Cl)c4)ccc3C2=O)C1=O)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

The InChIKey is XBQDZFIGJWFMGR-ZCJFERALSA-N. The full InChI is InChI=1S/C48H43ClN10O8/c1-28(44(61)56-20-6-9-34(25-56)59-43-40(42(50)52-27-53-43)41(55-59)30-13-15-36(16-14-30)67-35-10-3-2-4-11-35)26-66-48(65)58-39(60)19-18-38(46(58)63)57-24-31-21-29(12-17-37(31)45(57)62)23-51-47(64)54-33-8-5-7-32(49)22-33/h2-5,7-8,10-17,21-22,27,34,38H,1,6,9,18-20,23-26H2,(H2,50,52,53)(H2,51,54,64)/t34-,38?/m1/s1.

What are the key properties of 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate has a molecular weight of 923.39 g/mol, XLogP of 6.87, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 172547541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).