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

C25H34BrN5O6S — CID 10167850

IUPAC7-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
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)N4CCN(CCCO)CC4)ccc3OCC)c(Br)c21
InChIInChI=1S/C25H34BrN5O6S/c1-4-9-31-23-20(26)21(27-22(23)24(33)28(3)25(31)34)18-16-17(7-8-19(18)37-5-2)38(35,36)30-13-11-29(12-14-30)10-6-15-32/h7-8,16,27,32H,4-6,9-15H2,1-3H3
InChIKeyPFLYTCRYCSXVFR-UHFFFAOYSA-N
MW612.55 g/mol
LogP1.96
Rot. Bonds10

About 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

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 (PubChem CID 10167850) has the molecular formula C25H34BrN5O6S and a molecular weight of 612.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID10167850
Molecular FormulaC25H34BrN5O6S
Molecular Weight612.55 g/mol
Exact Mass611.14
IUPAC Name7-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
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)N4CCN(CCCO)CC4)ccc3OCC)c(Br)c21
InChIInChI=1S/C25H34BrN5O6S/c1-4-9-31-23-20(26)21(27-22(23)24(33)28(3)25(31)34)18-16-17(7-8-19(18)37-5-2)38(35,36)30-13-11-29(12-14-30)10-6-15-32/h7-8,16,27,32H,4-6,9-15H2,1-3H3
InChIKeyPFLYTCRYCSXVFR-UHFFFAOYSA-N
XLogP1.96
TPSA129.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.55
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 22325567
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 142073064
5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135738539
2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 142477635
2-[4-[3-(6-butyl-5,9-dihydro-[1,2,4]triazolo[3,4-f]purin-8-yl)-4-ethoxyphenyl]sulfonylpiperazin-1-yl]ethanol
CID 157119158
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
8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788370
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5-ethyl-6-(methoxyiminomethyl)-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137308158
2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron
CID 173219482
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 10230401
8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
CID 22174721
3-(10-bromo-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135724366

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)N4CCN(CCCO)CC4)ccc3OCC)c(Br)c21.
What is the InChIKey of 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?
The InChIKey is PFLYTCRYCSXVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN5O6S/c1-4-9-31-23-20(26)21(27-22(23)24(33)28(3)25(31)34)18-16-17(7-8-19(18)37-5-2)38(35,36)30-13-11-29(12-14-30)10-6-15-32/h7-8,16,27,32H,4-6,9-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 612.55 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10167850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).