N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide

C29H27FN4O3 — CID 93004452

About N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide

N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide (PubChem CID 93004452) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
• PubChem CID: 93004452
• Molecular Formula: C29H27FN4O3
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.21
• IUPAC Name: N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
• SMILES: CN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN(CC(=O)N[C@@H](Cc1ccccc1)c1ccccc1)C2=O
• InChI: InChI=1S/C29H27FN4O3/c1-33-24-17-34(28(36)26(24)27(32-29(33)37)21-12-14-22(30)15-13-21)18-25(35)31-23(20-10-6-3-7-11-20)16-19-8-4-2-5-9-19/h2-15,23,27H,16-18H2,1H3,(H,31,35)(H,32,37)/t23-,27+/m0/s1
• InChIKey: MSQBRONECKGGSD-WNCULLNHSA-N
• XLogP: 3.72
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?

The IUPAC name of N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide (CID 93004452) is N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide.

What is the SMILES notation for N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?

The canonical SMILES for N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide is CN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN(CC(=O)N[C@@H](Cc1ccccc1)c1ccccc1)C2=O.

What is the InChIKey of N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?

The InChIKey is MSQBRONECKGGSD-WNCULLNHSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-33-24-17-34(28(36)26(24)27(32-29(33)37)21-12-14-22(30)15-13-21)18-25(35)31-23(20-10-6-3-7-11-20)16-19-8-4-2-5-9-19/h2-15,23,27H,16-18H2,1H3,(H,31,35)(H,32,37)/t23-,27+/m0/s1.

What are the key properties of N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?

N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide has a molecular weight of 498.56 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 93004452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).