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

C27H30BrN5O4S — CID 68893959

IUPAC6-[4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5Br)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C27H30BrN5O4S/c1-3-12-33-26(34)25-24(30(2)27(33)35)17-23(29-25)19-8-10-21(11-9-19)38(36,37)32-15-13-31(14-16-32)18-20-6-4-5-7-22(20)28/h4-11,17,29H,3,12-16,18H2,1-2H3
InChIKeyARSISESOQLMRBQ-UHFFFAOYSA-N
MW600.54 g/mol
LogP3.37
Rot. Bonds7

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

6-[4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 68893959) has the molecular formula C27H30BrN5O4S and a molecular weight of 600.54 g/mol. Its IUPAC name is 6-[4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID68893959
Molecular FormulaC27H30BrN5O4S
Molecular Weight600.54 g/mol
Exact Mass599.12
IUPAC Name6-[4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5Br)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C27H30BrN5O4S/c1-3-12-33-26(34)25-24(30(2)27(33)35)17-23(29-25)19-8-10-21(11-9-19)38(36,37)32-15-13-31(14-16-32)18-20-6-4-5-7-22(20)28/h4-11,17,29H,3,12-16,18H2,1-2H3
InChIKeyARSISESOQLMRBQ-UHFFFAOYSA-N
XLogP3.37
TPSA100.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(2-bromophenyl)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-[(2-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 68893959) is 6-[4-[4-[(2-bromophenyl)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-[(2-bromophenyl)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-[(2-bromophenyl)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(Cc5ccccc5Br)CC4)cc3)cc2n(C)c1=O.
What is the InChIKey of 6-[4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ARSISESOQLMRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN5O4S/c1-3-12-33-26(34)25-24(30(2)27(33)35)17-23(29-25)19-8-10-21(11-9-19)38(36,37)32-15-13-31(14-16-32)18-20-6-4-5-7-22(20)28/h4-11,17,29H,3,12-16,18H2,1-2H3.
What are the key properties of 6-[4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 600.54 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 68893959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).