3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione

C47H56N10O6 — CID 177240366

About 3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177240366) has the molecular formula C47H56N10O6 and a molecular weight of 857.03 g/mol. Its IUPAC name is 3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177240366
• Molecular Formula: C47H56N10O6
• Molecular Weight: 857.03 g/mol
• Exact Mass: 856.44
• IUPAC Name: 3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(CN(C5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)C(O)(O)O)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C47H56N10O6/c1-3-23-56-45(60)39-28-48-46(52-43(39)57(56)40-17-9-33-6-5-31(4-2)42(33)50-40)49-34-10-14-36(15-11-34)53-24-19-30(20-25-53)29-55(47(61,62)63)37-21-26-54(27-22-37)35-12-7-32(8-13-35)38-16-18-41(58)51-44(38)59/h3,7-15,17,28,30-31,37-38,61-63H,1,4-6,16,18-27,29H2,2H3,(H,48,49,52)(H,51,58,59)
• InChIKey: ZHOKLKHFSCARIQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 194.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.03
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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': 'het-C-het_not_in_ring', '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-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 177240366) is 3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(CN(C5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)C(O)(O)O)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2.

What is the InChIKey of 3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is ZHOKLKHFSCARIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N10O6/c1-3-23-56-45(60)39-28-48-46(52-43(39)57(56)40-17-9-33-6-5-31(4-2)42(33)50-40)49-34-10-14-36(15-11-34)53-24-19-30(20-25-53)29-55(47(61,62)63)37-21-26-54(27-22-37)35-12-7-32(8-13-35)38-16-18-41(58)51-44(38)59/h3,7-15,17,28,30-31,37-38,61-63H,1,4-6,16,18-27,29H2,2H3,(H,48,49,52)(H,51,58,59).

What are the key properties of 3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 857.03 g/mol, XLogP of 4.64, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[1-[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]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177240366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).