3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione

C34H39N7O4 — CID 170548013

About 3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione

3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione (PubChem CID 170548013) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is 3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione
• PubChem CID: 170548013
• Molecular Formula: C34H39N7O4
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.31
• IUPAC Name: 3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione
• SMILES: CN1CCN(c2cccc(-c3cnn(C4CC(CCCNc5ccc6c(c5)C(=O)C(C5CCC(=O)NC5=O)C6=O)C4)c3)n2)CC1
• InChI: InChI=1S/C34H39N7O4/c1-39-12-14-40(15-13-39)29-6-2-5-28(37-29)22-19-36-41(20-22)24-16-21(17-24)4-3-11-35-23-7-8-25-27(18-23)33(44)31(32(25)43)26-9-10-30(42)38-34(26)45/h2,5-8,18-21,24,26,31,35H,3-4,9-17H2,1H3,(H,38,42,45)
• InChIKey: WFNUHGQHDBWQSW-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione (CID 170548013) is 3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione is CN1CCN(c2cccc(-c3cnn(C4CC(CCCNc5ccc6c(c5)C(=O)C(C5CCC(=O)NC5=O)C6=O)C4)c3)n2)CC1.

What is the InChIKey of 3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione?

The InChIKey is WFNUHGQHDBWQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4/c1-39-12-14-40(15-13-39)29-6-2-5-28(37-29)22-19-36-41(20-22)24-16-21(17-24)4-3-11-35-23-7-8-25-27(18-23)33(44)31(32(25)43)26-9-10-30(42)38-34(26)45/h2,5-8,18-21,24,26,31,35H,3-4,9-17H2,1H3,(H,38,42,45).

What are the key properties of 3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione?

3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione has a molecular weight of 609.73 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[3-[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazol-1-yl]cyclobutyl]propylamino]-1,3-dioxoinden-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170548013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).