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]methyl]piperidin-1-yl]piperidine-2,6-dione

C39H48N10O4 — CID 174268164

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]methyl]piperidin-1-yl]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]methyl]piperidin-1-yl]piperidine-2,6-dione (PubChem CID 174268164) has the molecular formula C39H48N10O4 and a molecular weight of 720.88 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]methyl]piperidin-1-yl]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]methyl]piperidin-1-yl]piperidine-2,6-dione
• PubChem CID: 174268164
• Molecular Formula: C39H48N10O4
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.39
• 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]methyl]piperidin-1-yl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC5CCN(C6CCC(=O)NC6=O)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C39H48N10O4/c1-3-17-48-37(52)30-24-40-38(44-35(30)49(48)32-11-5-27-13-16-39(53,4-2)34(27)42-32)41-28-6-8-29(9-7-28)46-22-20-45(21-23-46)25-26-14-18-47(19-15-26)31-10-12-33(50)43-36(31)51/h3,5-9,11,24,26,31,53H,1,4,10,12-23,25H2,2H3,(H,40,41,44)(H,43,50,51)/t31?,39-/m1/s1
• InChIKey: APZROQBHUSCWEE-SPHMRXAWSA-N
• XLogP: 3.09
• TPSA: 153.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.88
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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]methyl]piperidin-1-yl]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]methyl]piperidin-1-yl]piperidine-2,6-dione (CID 174268164) 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]methyl]piperidin-1-yl]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]methyl]piperidin-1-yl]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]methyl]piperidin-1-yl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC5CCN(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]methyl]piperidin-1-yl]piperidine-2,6-dione?

The InChIKey is APZROQBHUSCWEE-SPHMRXAWSA-N. The full InChI is InChI=1S/C39H48N10O4/c1-3-17-48-37(52)30-24-40-38(44-35(30)49(48)32-11-5-27-13-16-39(53,4-2)34(27)42-32)41-28-6-8-29(9-7-28)46-22-20-45(21-23-46)25-26-14-18-47(19-15-26)31-10-12-33(50)43-36(31)51/h3,5-9,11,24,26,31,53H,1,4,10,12-23,25H2,2H3,(H,40,41,44)(H,43,50,51)/t31?,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]methyl]piperidin-1-yl]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]methyl]piperidin-1-yl]piperidine-2,6-dione has a molecular weight of 720.88 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 13 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]methyl]piperidin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 174268164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).