diethyl-[(4S)-4-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentyl]azanium

C22H32FN4O2+ — CID 7356685

About diethyl-[(4S)-4-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentyl]azanium

diethyl-[(4S)-4-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentyl]azanium (PubChem CID 7356685) has the molecular formula C22H32FN4O2+ and a molecular weight of 403.52 g/mol. Its IUPAC name is diethyl-[(4S)-4-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentyl]azanium.

Molecular Properties

• Compound Name: diethyl-[(4S)-4-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentyl]azanium
• PubChem CID: 7356685
• Molecular Formula: C22H32FN4O2+
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.25
• IUPAC Name: diethyl-[(4S)-4-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentyl]azanium
• SMILES: CC[NH+](CC)CCC[C@H](C)N1CC2=C(C1=O)[C@H](c1ccc(F)cc1)NC(=O)N2C
• InChI: InChI=1S/C22H31FN4O2/c1-5-26(6-2)13-7-8-15(3)27-14-18-19(21(27)28)20(24-22(29)25(18)4)16-9-11-17(23)12-10-16/h9-12,15,20H,5-8,13-14H2,1-4H3,(H,24,29)/p+1/t15-,20-/m0/s1
• InChIKey: WYBCMBONLWIJFF-YWZLYKJASA-O
• XLogP: 1.71
• TPSA: 57.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of diethyl-[(4S)-4-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentyl]azanium (CID 7356685) is diethyl-[(4S)-4-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentyl]azanium.

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

The canonical SMILES for diethyl-[(4S)-4-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentyl]azanium is CC[NH+](CC)CCC[C@H](C)N1CC2=C(C1=O)[C@H](c1ccc(F)cc1)NC(=O)N2C.

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

The InChIKey is WYBCMBONLWIJFF-YWZLYKJASA-O. The full InChI is InChI=1S/C22H31FN4O2/c1-5-26(6-2)13-7-8-15(3)27-14-18-19(21(27)28)20(24-22(29)25(18)4)16-9-11-17(23)12-10-16/h9-12,15,20H,5-8,13-14H2,1-4H3,(H,24,29)/p+1/t15-,20-/m0/s1.

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

diethyl-[(4S)-4-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentyl]azanium has a molecular weight of 403.52 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[(4S)-4-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentyl]azanium is sourced from PubChem (CID 7356685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).