ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate

C18H26N6O4S — CID 16905461

About ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate

ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate (PubChem CID 16905461) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate
• PubChem CID: 16905461
• Molecular Formula: C18H26N6O4S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.17
• IUPAC Name: ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)NCCn1ncc2c(N3CCOCC3)nc(SC(C)C)nc21
• InChI: InChI=1S/C18H26N6O4S/c1-4-28-17(26)16(25)19-5-6-24-15-13(11-20-24)14(23-7-9-27-10-8-23)21-18(22-15)29-12(2)3/h11-12H,4-10H2,1-3H3,(H,19,25)
• InChIKey: NLNGFPRJOKXNMB-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate?

The IUPAC name of ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate (CID 16905461) is ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate?

The canonical SMILES for ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate is CCOC(=O)C(=O)NCCn1ncc2c(N3CCOCC3)nc(SC(C)C)nc21.

What is the InChIKey of ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate?

The InChIKey is NLNGFPRJOKXNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-4-28-17(26)16(25)19-5-6-24-15-13(11-20-24)14(23-7-9-27-10-8-23)21-18(22-15)29-12(2)3/h11-12H,4-10H2,1-3H3,(H,19,25).

What are the key properties of ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate?

ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate has a molecular weight of 422.51 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 16905461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).