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

C39H41N9O4 — CID 174268250

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

3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 174268250) has the molecular formula C39H41N9O4 and a molecular weight of 699.82 g/mol. Its IUPAC name is 3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 174268250
• Molecular Formula: C39H41N9O4
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.33
• IUPAC Name: 3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C39H41N9O4/c1-3-19-47-37(51)31-24-40-38(44-35(31)48(47)32-15-7-26-17-18-39(52,4-2)34(26)42-32)41-27-8-12-29(13-9-27)46-22-20-45(21-23-46)28-10-5-25(6-11-28)30-14-16-33(49)43-36(30)50/h3,5-13,15,24,30,52H,1,4,14,16-23H2,2H3,(H,40,41,44)(H,43,49,50)/t30?,39-/m1/s1
• InChIKey: FPZZGBDWJFLKJC-LYXCMPEWSA-N
• XLogP: 4.30
• TPSA: 150.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 174268250) is 3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

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

The InChIKey is FPZZGBDWJFLKJC-LYXCMPEWSA-N. The full InChI is InChI=1S/C39H41N9O4/c1-3-19-47-37(51)31-24-40-38(44-35(31)48(47)32-15-7-26-17-18-39(52,4-2)34(26)42-32)41-27-8-12-29(13-9-27)46-22-20-45(21-23-46)28-10-5-25(6-11-28)30-14-16-33(49)43-36(30)50/h3,5-13,15,24,30,52H,1,4,14,16-23H2,2H3,(H,40,41,44)(H,43,49,50)/t30?,39-/m1/s1.

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

3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 699.82 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 174268250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).