ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate

C25H26ClN7O3S — CID 89460947

About ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate

ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate (PubChem CID 89460947) has the molecular formula C25H26ClN7O3S and a molecular weight of 540.05 g/mol. Its IUPAC name is ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate
• PubChem CID: 89460947
• Molecular Formula: C25H26ClN7O3S
• Molecular Weight: 540.05 g/mol
• Exact Mass: 539.15
• IUPAC Name: ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)NCC1CCN(c2nc(Sc3cnc4cccnc4c3)nc3[nH]c(CC)c(Cl)c23)C1
• InChI: InChI=1S/C25H26ClN7O3S/c1-3-16-20(26)19-21(30-16)31-25(37-15-10-18-17(28-12-15)6-5-8-27-18)32-22(19)33-9-7-14(13-33)11-29-23(34)24(35)36-4-2/h5-6,8,10,12,14H,3-4,7,9,11,13H2,1-2H3,(H,29,34)(H,30,31,32)
• InChIKey: PEJSCEPDSNKEPP-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.05
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate?

The IUPAC name of ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate (CID 89460947) is ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate?

The canonical SMILES for ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate is CCOC(=O)C(=O)NCC1CCN(c2nc(Sc3cnc4cccnc4c3)nc3[nH]c(CC)c(Cl)c23)C1.

What is the InChIKey of ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate?

The InChIKey is PEJSCEPDSNKEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O3S/c1-3-16-20(26)19-21(30-16)31-25(37-15-10-18-17(28-12-15)6-5-8-27-18)32-22(19)33-9-7-14(13-33)11-29-23(34)24(35)36-4-2/h5-6,8,10,12,14H,3-4,7,9,11,13H2,1-2H3,(H,29,34)(H,30,31,32).

What are the key properties of ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate?

ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate has a molecular weight of 540.05 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate is sourced from PubChem (CID 89460947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).