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

C27H30ClN5O4S — CID 68896833

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

6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 68896833) has the molecular formula C27H30ClN5O4S and a molecular weight of 556.09 g/mol. Its IUPAC name is 6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 68896833
• Molecular Formula: C27H30ClN5O4S
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.17
• IUPAC Name: 6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• SMILES: CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4)cc3)cc21
• InChI: InChI=1S/C27H30ClN5O4S/c1-3-11-33-24-17-23(29-25(24)26(34)30(2)27(33)35)20-7-9-22(10-8-20)38(36,37)32-14-12-31(13-15-32)18-19-5-4-6-21(28)16-19/h4-10,16-17,29H,3,11-15,18H2,1-2H3
• InChIKey: FWPLDAKZAQRVEA-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 100.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 68896833) is 6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4)cc3)cc21.

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

The InChIKey is FWPLDAKZAQRVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4S/c1-3-11-33-24-17-23(29-25(24)26(34)30(2)27(33)35)20-7-9-22(10-8-20)38(36,37)32-14-12-31(13-15-32)18-19-5-4-6-21(28)16-19/h4-10,16-17,29H,3,11-15,18H2,1-2H3.

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

6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 556.09 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 68896833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).