4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C22H29FN4O2 — CID 5045822

About 4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 5045822) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 5045822
• Molecular Formula: C22H29FN4O2
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.23
• IUPAC Name: 4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: CC1CCCCN1CCCN1CC2=C(C1=O)C(c1ccccc1F)NC(=O)N2C
• InChI: InChI=1S/C22H29FN4O2/c1-15-8-5-6-11-26(15)12-7-13-27-14-18-19(21(27)28)20(24-22(29)25(18)2)16-9-3-4-10-17(16)23/h3-4,9-10,15,20H,5-8,11-14H2,1-2H3,(H,24,29)
• InChIKey: UGHCGUOYMXKEBF-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of 4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 5045822) is 4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for 4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for 4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CC1CCCCN1CCCN1CC2=C(C1=O)C(c1ccccc1F)NC(=O)N2C.

What is the InChIKey of 4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is UGHCGUOYMXKEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-15-8-5-6-11-26(15)12-7-13-27-14-18-19(21(27)28)20(24-22(29)25(18)2)16-9-3-4-10-17(16)23/h3-4,9-10,15,20H,5-8,11-14H2,1-2H3,(H,24,29).

What are the key properties of 4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 400.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluorophenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 5045822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).