N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide

C31H31FN4O4 — CID 42818770

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

N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide (PubChem CID 42818770) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
• PubChem CID: 42818770
• Molecular Formula: C31H31FN4O4
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.23
• IUPAC Name: N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
• SMILES: CC(C)CC(C(=O)Nc1ccc(F)cc1)N1CC2=C(C1=O)C(c1cccc(Oc3ccccc3)c1)NC(=O)N2C
• InChI: InChI=1S/C31H31FN4O4/c1-19(2)16-25(29(37)33-22-14-12-21(32)13-15-22)36-18-26-27(30(36)38)28(34-31(39)35(26)3)20-8-7-11-24(17-20)40-23-9-5-4-6-10-23/h4-15,17,19,25,28H,16,18H2,1-3H3,(H,33,37)(H,34,39)
• InChIKey: FBWDDZMJJPDWGF-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide (CID 42818770) is N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide.

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

The canonical SMILES for N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide is CC(C)CC(C(=O)Nc1ccc(F)cc1)N1CC2=C(C1=O)C(c1cccc(Oc3ccccc3)c1)NC(=O)N2C.

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

The InChIKey is FBWDDZMJJPDWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-19(2)16-25(29(37)33-22-14-12-21(32)13-15-22)36-18-26-27(30(36)38)28(34-31(39)35(26)3)20-8-7-11-24(17-20)40-23-9-5-4-6-10-23/h4-15,17,19,25,28H,16,18H2,1-3H3,(H,33,37)(H,34,39).

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

N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide has a molecular weight of 542.61 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide is sourced from PubChem (CID 42818770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).