3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione

C41H46N10O4 — CID 171098592

About 3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione

3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 171098592) has the molecular formula C41H46N10O4 and a molecular weight of 742.89 g/mol. Its IUPAC name is 3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 171098592
• Molecular Formula: C41H46N10O4
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.37
• IUPAC Name: 3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(C(O)CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C41H46N10O4/c1-3-19-50-40(55)32-24-42-41(47-38(32)51(50)35-17-9-28-6-5-26(4-2)37(28)45-35)44-30-10-7-27(8-11-30)34(52)25-48-20-22-49(23-21-48)31-14-12-29(13-15-31)43-33-16-18-36(53)46-39(33)54/h3,7-15,17,24,26,33-34,43,52H,1,4-6,16,18-23,25H2,2H3,(H,42,44,47)(H,46,53,54)
• InChIKey: XJBOIUIMDACZST-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 162.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
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-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 171098592) is 3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(C(O)CN4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2.

What is the InChIKey of 3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is XJBOIUIMDACZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N10O4/c1-3-19-50-40(55)32-24-42-41(47-38(32)51(50)35-17-9-28-6-5-26(4-2)37(28)45-35)44-30-10-7-27(8-11-30)34(52)25-48-20-22-49(23-21-48)31-14-12-29(13-15-31)43-33-16-18-36(53)46-39(33)54/h3,7-15,17,24,26,33-34,43,52H,1,4-6,16,18-23,25H2,2H3,(H,42,44,47)(H,46,53,54).

What are the key properties of 3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 742.89 g/mol, XLogP of 4.42, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[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]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 171098592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).