6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C28H33N5O5S — CID 68966558

About 6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 68966558) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is 6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 68966558
• Molecular Formula: C28H33N5O5S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.22
• IUPAC Name: 6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(OC)c5)CC4)cc3)cc2n(C)c1=O
• InChI: InChI=1S/C28H33N5O5S/c1-4-12-33-27(34)26-25(30(2)28(33)35)18-24(29-26)21-8-10-23(11-9-21)39(36,37)32-15-13-31(14-16-32)19-20-6-5-7-22(17-20)38-3/h5-11,17-18,29H,4,12-16,19H2,1-3H3
• InChIKey: PXFULGOYSJAYMB-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 109.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 68966558) is 6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(OC)c5)CC4)cc3)cc2n(C)c1=O.

What is the InChIKey of 6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?

The InChIKey is PXFULGOYSJAYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-4-12-33-27(34)26-25(30(2)28(33)35)18-24(29-26)21-8-10-23(11-9-21)39(36,37)32-15-13-31(14-16-32)19-20-6-5-7-22(17-20)38-3/h5-11,17-18,29H,4,12-16,19H2,1-3H3.

What are the key properties of 6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?

6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 551.67 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 68966558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).