N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide

C21H26N6O2S — CID 137160990

About N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide

N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide (PubChem CID 137160990) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide
• PubChem CID: 137160990
• Molecular Formula: C21H26N6O2S
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.18
• IUPAC Name: N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide
• SMILES: CCc1cc2c(cc1Sc1nc3c(n1CCNC(=O)C1CC1)NCN=C3N)OCC2
• InChI: InChI=1S/C21H26N6O2S/c1-2-12-9-14-5-8-29-15(14)10-16(12)30-21-26-17-18(22)24-11-25-19(17)27(21)7-6-23-20(28)13-3-4-13/h9-10,13,25H,2-8,11H2,1H3,(H2,22,24)(H,23,28)
• InChIKey: PJCFSBFOPJEDLU-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 106.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide (CID 137160990) is N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide is CCc1cc2c(cc1Sc1nc3c(n1CCNC(=O)C1CC1)NCN=C3N)OCC2.

What is the InChIKey of N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide?

The InChIKey is PJCFSBFOPJEDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-2-12-9-14-5-8-29-15(14)10-16(12)30-21-26-17-18(22)24-11-25-19(17)27(21)7-6-23-20(28)13-3-4-13/h9-10,13,25H,2-8,11H2,1H3,(H2,22,24)(H,23,28).

What are the key properties of N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide?

N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 426.55 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-amino-8-[(5-ethyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]-2,3-dihydropurin-9-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 137160990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).