4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide

C60H68N18O3 — CID 146322122

About 4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide

4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (PubChem CID 146322122) has the molecular formula C60H68N18O3 and a molecular weight of 1089.33 g/mol. Its IUPAC name is 4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
• PubChem CID: 146322122
• Molecular Formula: C60H68N18O3
• Molecular Weight: 1089.33 g/mol
• Exact Mass: 1088.57
• IUPAC Name: 4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3cn(Cc4ccc(OCCN5CCN(c6ccc(C(=O)Nc7c[nH]c8ncnc(-c9cnn(C%10CCNCC%10)c9)c78)cc6)CC5)cc4)c4ncnc(-c5cnn(C6CCNCC6)c5)c34)cc2)CC1
• InChI: InChI=1S/C60H68N18O3/c1-72-22-26-74(27-23-72)46-8-6-43(7-9-46)60(80)71-52-38-76(58-54(52)56(65-40-67-58)45-33-69-78(37-45)49-16-20-62-21-17-49)35-41-2-12-50(13-3-41)81-31-30-73-24-28-75(29-25-73)47-10-4-42(5-11-47)59(79)70-51-34-63-57-53(51)55(64-39-66-57)44-32-68-77(36-44)48-14-18-61-19-15-48/h2-13,32-34,36-40,48-49,61-62H,14-31,35H2,1H3,(H,70,79)(H,71,80)(H,63,64,66)
• InChIKey: PSCKNIOUQUDKCI-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 212.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.33
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?

The IUPAC name of 4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (CID 146322122) is 4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.

What is the SMILES notation for 4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?

The canonical SMILES for 4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is CN1CCN(c2ccc(C(=O)Nc3cn(Cc4ccc(OCCN5CCN(c6ccc(C(=O)Nc7c[nH]c8ncnc(-c9cnn(C%10CCNCC%10)c9)c78)cc6)CC5)cc4)c4ncnc(-c5cnn(C6CCNCC6)c5)c34)cc2)CC1.

What is the InChIKey of 4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?

The InChIKey is PSCKNIOUQUDKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N18O3/c1-72-22-26-74(27-23-72)46-8-6-43(7-9-46)60(80)71-52-38-76(58-54(52)56(65-40-67-58)45-33-69-78(37-45)49-16-20-62-21-17-49)35-41-2-12-50(13-3-41)81-31-30-73-24-28-75(29-25-73)47-10-4-42(5-11-47)59(79)70-51-34-63-57-53(51)55(64-39-66-57)44-32-68-77(36-44)48-14-18-61-19-15-48/h2-13,32-34,36-40,48-49,61-62H,14-31,35H2,1H3,(H,70,79)(H,71,80)(H,63,64,66).

What are the key properties of 4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?

4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide has a molecular weight of 1089.33 g/mol, XLogP of 6.78, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[[5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenoxy]ethyl]piperazin-1-yl]-N-[4-(1-piperidin-4-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 146322122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).