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

C28H30F3N5O4S — CID 68893242

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

1-methyl-3-propyl-6-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 68893242) has the molecular formula C28H30F3N5O4S and a molecular weight of 589.64 g/mol. Its IUPAC name is 1-methyl-3-propyl-6-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-methyl-3-propyl-6-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 68893242
• Molecular Formula: C28H30F3N5O4S
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.20
• IUPAC Name: 1-methyl-3-propyl-6-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)cc2n(C)c1=O
• InChI: InChI=1S/C28H30F3N5O4S/c1-3-12-36-26(37)25-24(33(2)27(36)38)17-23(32-25)20-6-10-22(11-7-20)41(39,40)35-15-13-34(14-16-35)18-19-4-8-21(9-5-19)28(29,30)31/h4-11,17,32H,3,12-16,18H2,1-2H3
• InChIKey: WWWKQFHZPNGOFR-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 100.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-methyl-3-propyl-6-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 68893242) is 1-methyl-3-propyl-6-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-methyl-3-propyl-6-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)cc2n(C)c1=O.

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

The InChIKey is WWWKQFHZPNGOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4S/c1-3-12-36-26(37)25-24(33(2)27(36)38)17-23(32-25)20-6-10-22(11-7-20)41(39,40)35-15-13-34(14-16-35)18-19-4-8-21(9-5-19)28(29,30)31/h4-11,17,32H,3,12-16,18H2,1-2H3.

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

1-methyl-3-propyl-6-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 589.64 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-propyl-6-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 68893242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).