N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide

C48H57N13O5 — CID 170003927

About N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide

N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide (PubChem CID 170003927) has the molecular formula C48H57N13O5 and a molecular weight of 896.07 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 170003927
• Molecular Formula: C48H57N13O5
• Molecular Weight: 896.07 g/mol
• Exact Mass: 895.46
• IUPAC Name: N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCN(CC6CN(c7ccc(C(=O)NC8CCC(=O)NC8=O)nc7)C6)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C48H57N13O5/c1-3-19-60-46(65)37-27-50-47(55-43(37)61(60)40-13-5-32-15-18-48(66,4-2)42(32)53-40)51-33-6-8-34(9-7-33)57-22-24-58(25-23-57)35-16-20-56(21-17-35)28-31-29-59(30-31)36-10-11-38(49-26-36)44(63)52-39-12-14-41(62)54-45(39)64/h3,5-11,13,26-27,31,35,39,66H,1,4,12,14-25,28-30H2,2H3,(H,52,63)(H,50,51,55)(H,54,62,64)/t39?,48-/m1/s1
• InChIKey: UALMRORGFVBCAO-OJNMRSQSSA-N
• XLogP: 3.10
• TPSA: 198.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.07
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide (CID 170003927) is N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCN(CC6CN(c7ccc(C(=O)NC8CCC(=O)NC8=O)nc7)C6)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide?

The InChIKey is UALMRORGFVBCAO-OJNMRSQSSA-N. The full InChI is InChI=1S/C48H57N13O5/c1-3-19-60-46(65)37-27-50-47(55-43(37)61(60)40-13-5-32-15-18-48(66,4-2)42(32)53-40)51-33-6-8-34(9-7-33)57-22-24-58(25-23-57)35-16-20-56(21-17-35)28-31-29-59(30-31)36-10-11-38(49-26-36)44(63)52-39-12-14-41(62)54-45(39)64/h3,5-11,13,26-27,31,35,39,66H,1,4,12,14-25,28-30H2,2H3,(H,52,63)(H,50,51,55)(H,54,62,64)/t39?,48-/m1/s1.

What are the key properties of N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide?

N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide has a molecular weight of 896.07 g/mol, XLogP of 3.10, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dioxopiperidin-3-yl)-5-[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]piperidin-1-yl]methyl]azetidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170003927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).