(5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione

C29H22N6O3S — CID 71472502

About (5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione (PubChem CID 71472502) has the molecular formula C29H22N6O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is (5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione
• PubChem CID: 71472502
• Molecular Formula: C29H22N6O3S
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.15
• IUPAC Name: (5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2CCN1C(=O)S/C(=C\c2ccccc2)C1=O
• InChI: InChI=1S/C29H22N6O3S/c30-26-24-25(20-11-13-22(14-12-20)38-21-9-5-2-6-10-21)33-35(27(24)32-18-31-26)16-15-34-28(36)23(39-29(34)37)17-19-7-3-1-4-8-19/h1-14,17-18H,15-16H2,(H2,30,31,32)/b23-17-
• InChIKey: CDOQCVXNDBEZGF-QJOMJCCJSA-N
• XLogP: 5.60
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione (CID 71472502) is (5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2CCN1C(=O)S/C(=C\c2ccccc2)C1=O.

What is the InChIKey of (5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione?

The InChIKey is CDOQCVXNDBEZGF-QJOMJCCJSA-N. The full InChI is InChI=1S/C29H22N6O3S/c30-26-24-25(20-11-13-22(14-12-20)38-21-9-5-2-6-10-21)33-35(27(24)32-18-31-26)16-15-34-28(36)23(39-29(34)37)17-19-7-3-1-4-8-19/h1-14,17-18H,15-16H2,(H2,30,31,32)/b23-17-.

What are the key properties of (5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione?

(5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione has a molecular weight of 534.60 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-benzylidene-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71472502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).