6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C22H28IN5O5S — CID 22325567

IUPAC6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)c(I)c21
InChIInChI=1S/C22H28IN5O5S/c1-4-10-28-20-17(23)18(25-19(20)21(29)26(3)22(28)30)15-13-14(6-7-16(15)33-5-2)34(31,32)27-11-8-24-9-12-27/h6-7,13,24-25H,4-5,8-12H2,1-3H3
InChIKeyXRKOQOGSIQYAHY-UHFFFAOYSA-N
MW601.47 g/mol
LogP1.70
Rot. Bonds7

About 6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 22325567) has the molecular formula C22H28IN5O5S and a molecular weight of 601.47 g/mol. Its IUPAC name is 6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID22325567
Molecular FormulaC22H28IN5O5S
Molecular Weight601.47 g/mol
Exact Mass601.09
IUPAC Name6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)c(I)c21
InChIInChI=1S/C22H28IN5O5S/c1-4-10-28-20-17(23)18(25-19(20)21(29)26(3)22(28)30)15-13-14(6-7-16(15)33-5-2)34(31,32)27-11-8-24-9-12-27/h6-7,13,24-25H,4-5,8-12H2,1-3H3
InChIKeyXRKOQOGSIQYAHY-UHFFFAOYSA-N
XLogP1.70
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-bromo-6-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10167850
1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
CID 119961758
N-[2-[benzyl(methyl)amino]ethyl]-3-(7-chloro-3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-4-ethoxybenzenesulfonamide
CID 22325545
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332
11-[5-[[(3R,8aS)-3-methyl-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-propoxyphenyl]-10-iodo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one
CID 136648442
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;1-methylpiperazine
CID 165009107
1-amino-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 154631360
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 56838471
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
CID 22174721

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 22325567) is 6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)c(I)c21.
What is the InChIKey of 6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is XRKOQOGSIQYAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28IN5O5S/c1-4-10-28-20-17(23)18(25-19(20)21(29)26(3)22(28)30)15-13-14(6-7-16(15)33-5-2)34(31,32)27-11-8-24-9-12-27/h6-7,13,24-25H,4-5,8-12H2,1-3H3.
What are the key properties of 6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 601.47 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22325567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).