7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C40H48N8O3 — CID 170586650

About 7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 170586650) has the molecular formula C40H48N8O3 and a molecular weight of 688.88 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
• PubChem CID: 170586650
• Molecular Formula: C40H48N8O3
• Molecular Weight: 688.88 g/mol
• Exact Mass: 688.38
• IUPAC Name: 7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
• SMILES: O=Cc1cc2cnc(Nc3ccc(N4CCN(C5CCC(CCc6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C40H48N8O3/c49-26-34-23-30-24-42-40(45-38(30)48(34)32-3-1-2-4-32)43-36-17-15-33(25-41-36)47-21-19-46(20-22-47)31-13-9-28(10-14-31)6-5-27-7-11-29(12-8-27)35-16-18-37(50)44-39(35)51/h7-8,11-12,15,17,23-26,28,31-32,35H,1-6,9-10,13-14,16,18-22H2,(H,44,50,51)(H,41,42,43,45)
• InChIKey: OWPQLPAYPPWVKJ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 125.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.88
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The IUPAC name of 7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 170586650) is 7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

What is the SMILES notation for 7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The canonical SMILES for 7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is O=Cc1cc2cnc(Nc3ccc(N4CCN(C5CCC(CCc6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)cn3)nc2n1C1CCCC1.

What is the InChIKey of 7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The InChIKey is OWPQLPAYPPWVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O3/c49-26-34-23-30-24-42-40(45-38(30)48(34)32-3-1-2-4-32)43-36-17-15-33(25-41-36)47-21-19-46(20-22-47)31-13-9-28(10-14-31)6-5-27-7-11-29(12-8-27)35-16-18-37(50)44-39(35)51/h7-8,11-12,15,17,23-26,28,31-32,35H,1-6,9-10,13-14,16,18-22H2,(H,44,50,51)(H,41,42,43,45).

What are the key properties of 7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 688.88 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[[5-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]cyclohexyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 170586650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).