3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C48H56N12O4 — CID 177318682

About 3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177318682) has the molecular formula C48H56N12O4 and a molecular weight of 865.06 g/mol. Its IUPAC name is 3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177318682
• Molecular Formula: C48H56N12O4
• Molecular Weight: 865.06 g/mol
• Exact Mass: 864.45
• IUPAC Name: 3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)C(CC5CCN(c6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)C4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C48H56N12O4/c1-5-22-58-46(63)36-28-49-47(53-44(36)60(58)40-18-12-32-11-10-31(6-2)42(32)51-40)50-33-13-15-34(16-14-33)57-26-25-54(3)35(29-57)27-30-20-23-56(24-21-30)37-8-7-9-38-43(37)55(4)48(64)59(38)39-17-19-41(61)52-45(39)62/h5,7-9,12-16,18,28,30-31,35,39H,1,6,10-11,17,19-27,29H2,2-4H3,(H,49,50,53)(H,52,61,62)
• InChIKey: OURJVSRPHSWKAB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 160.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.06
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177318682) is 3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)C(CC5CCN(c6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)C4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2.

What is the InChIKey of 3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is OURJVSRPHSWKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N12O4/c1-5-22-58-46(63)36-28-49-47(53-44(36)60(58)40-18-12-32-11-10-31(6-2)42(32)51-40)50-33-13-15-34(16-14-33)57-26-25-54(3)35(29-57)27-30-20-23-56(24-21-30)37-8-7-9-38-43(37)55(4)48(64)59(38)39-17-19-41(61)52-45(39)62/h5,7-9,12-16,18,28,30-31,35,39H,1,6,10-11,17,19-27,29H2,2-4H3,(H,49,50,53)(H,52,61,62).

What are the key properties of 3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 865.06 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-1-methylpiperazin-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177318682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).