N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide

C32H35N5O4 — CID 71602832

About N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide

N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide (PubChem CID 71602832) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide.

Molecular Properties

• Compound Name: N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide
• PubChem CID: 71602832
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide
• SMILES: CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c2oc2ccc(-c4ccc(CN(C)C)cc4)cc23)cc1
• InChI: InChI=1S/C32H35N5O4/c1-5-33-19-28(38)34-25-13-10-23(11-14-25)29-31-30(37(16-17-40-4)32(39)35-29)26-18-24(12-15-27(26)41-31)22-8-6-21(7-9-22)20-36(2)3/h6-15,18,33H,5,16-17,19-20H2,1-4H3,(H,34,38)
• InChIKey: YYIWRADDZFRRKI-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide?

The IUPAC name of N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide (CID 71602832) is N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide.

What is the SMILES notation for N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide?

The canonical SMILES for N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide is CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c2oc2ccc(-c4ccc(CN(C)C)cc4)cc23)cc1.

What is the InChIKey of N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide?

The InChIKey is YYIWRADDZFRRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-5-33-19-28(38)34-25-13-10-23(11-14-25)29-31-30(37(16-17-40-4)32(39)35-29)26-18-24(12-15-27(26)41-31)22-8-6-21(7-9-22)20-36(2)3/h6-15,18,33H,5,16-17,19-20H2,1-4H3,(H,34,38).

What are the key properties of N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide?

N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide has a molecular weight of 553.66 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[8-[4-[(dimethylamino)methyl]phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide is sourced from PubChem (CID 71602832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).