3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione

C40H43IN10O5 — CID 174267766

About 3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione

3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 174267766) has the molecular formula C40H43IN10O5 and a molecular weight of 870.75 g/mol. Its IUPAC name is 3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 174267766
• Molecular Formula: C40H43IN10O5
• Molecular Weight: 870.75 g/mol
• Exact Mass: 870.25
• IUPAC Name: 3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc([C@@H](O)CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CI)CC2
• InChI: InChI=1S/C40H43IN10O5/c1-2-17-50-38(55)30-22-42-39(47-36(30)51(50)33-13-5-26-15-16-40(56,24-41)35(26)45-33)44-28-6-3-25(4-7-28)32(52)23-48-18-20-49(21-19-48)29-10-8-27(9-11-29)43-31-12-14-34(53)46-37(31)54/h2-11,13,22,31-32,43,52,56H,1,12,14-21,23-24H2,(H,42,44,47)(H,46,53,54)/t31?,32-,40-/m0/s1
• InChIKey: CBKNEYAQMYYOCJ-ONKNYDRMSA-N
• XLogP: 3.55
• TPSA: 182.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.75
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 174267766) is 3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc([C@@H](O)CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CI)CC2.

What is the InChIKey of 3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is CBKNEYAQMYYOCJ-ONKNYDRMSA-N. The full InChI is InChI=1S/C40H43IN10O5/c1-2-17-50-38(55)30-22-42-39(47-36(30)51(50)33-13-5-26-15-16-40(56,24-41)35(26)45-33)44-28-6-3-25(4-7-28)32(52)23-48-18-20-49(21-19-48)29-10-8-27(9-11-29)43-31-12-14-34(53)46-37(31)54/h2-11,13,22,31-32,43,52,56H,1,12,14-21,23-24H2,(H,42,44,47)(H,46,53,54)/t31?,32-,40-/m0/s1.

What are the key properties of 3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 870.75 g/mol, XLogP of 3.55, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(2R)-2-hydroxy-2-[4-[[1-[(7R)-7-hydroxy-7-(iodomethyl)-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 174267766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).