N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide

C26H24ClN5O4 — CID 59139634

About N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide

N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide (PubChem CID 59139634) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide
• PubChem CID: 59139634
• Molecular Formula: C26H24ClN5O4
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide
• SMILES: CC(C)(O)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5occc45)c(Cl)c3)c21
• InChI: InChI=1S/C26H24ClN5O4/c1-26(2,34)25(33)28-10-12-32-11-8-19-23(32)24(30-15-29-19)31-16-6-7-22(18(27)14-16)36-21-5-3-4-20-17(21)9-13-35-20/h3-9,11,13-15,34H,10,12H2,1-2H3,(H,28,33)(H,29,30,31)
• InChIKey: AHMOSBWDUXZFPO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 114.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide?

The IUPAC name of N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide (CID 59139634) is N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide?

The canonical SMILES for N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide is CC(C)(O)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5occc45)c(Cl)c3)c21.

What is the InChIKey of N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide?

The InChIKey is AHMOSBWDUXZFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4/c1-26(2,34)25(33)28-10-12-32-11-8-19-23(32)24(30-15-29-19)31-16-6-7-22(18(27)14-16)36-21-5-3-4-20-17(21)9-13-35-20/h3-9,11,13-15,34H,10,12H2,1-2H3,(H,28,33)(H,29,30,31).

What are the key properties of N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide?

N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 505.96 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-(1-benzofuran-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 59139634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).