6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione

C23H29BrN6O3S — CID 89460558

IUPAC6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione
SMILESCCc1[nH]c2nc(Sc3cc(=O)n(CCC4CCCCC4)c(=O)[nH]3)nc(N3CC(O)C3)c2c1Br
InChIInChI=1S/C23H29BrN6O3S/c1-2-15-19(24)18-20(25-15)27-22(28-21(18)29-11-14(31)12-29)34-16-10-17(32)30(23(33)26-16)9-8-13-6-4-3-5-7-13/h10,13-14,31H,2-9,11-12H2,1H3,(H,26,33)(H,25,27,28)
InChIKeyUCGLEOAXTRVWJR-UHFFFAOYSA-N
MW549.50 g/mol
LogP3.44
Rot. Bonds7

About 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione

6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione (PubChem CID 89460558) has the molecular formula C23H29BrN6O3S and a molecular weight of 549.50 g/mol. Its IUPAC name is 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione
PubChem CID89460558
Molecular FormulaC23H29BrN6O3S
Molecular Weight549.50 g/mol
Exact Mass548.12
IUPAC Name6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione
SMILESCCc1[nH]c2nc(Sc3cc(=O)n(CCC4CCCCC4)c(=O)[nH]3)nc(N3CC(O)C3)c2c1Br
InChIInChI=1S/C23H29BrN6O3S/c1-2-15-19(24)18-20(25-15)27-22(28-21(18)29-11-14(31)12-29)34-16-10-17(32)30(23(33)26-16)9-8-13-6-4-3-5-7-13/h10,13-14,31H,2-9,11-12H2,1H3,(H,26,33)(H,25,27,28)
InChIKeyUCGLEOAXTRVWJR-UHFFFAOYSA-N
XLogP3.44
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(cyclopropylmethyl)-1H-pyrimidine-2,4-dione
CID 89460562
6-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-propyl-1H-pyrimidine-2,4-dione
CID 89460685
2-[6-[[6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,4-dioxo-1H-pyrimidin-3-yl]acetic acid
CID 123835878
N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanesulfonamide
CID 89460571
5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162336319
1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride
CID 162310568
ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid)
CID 158278742
(2R)-N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 126551077
7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione
CID 126562721
(3S)-1-[2-[2-(3-aminoazetidin-1-yl)quinoxalin-6-yl]sulfanyl-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126563705
1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid
CID 89460697
N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 89460612

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione (CID 89460558) is 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione is CCc1[nH]c2nc(Sc3cc(=O)n(CCC4CCCCC4)c(=O)[nH]3)nc(N3CC(O)C3)c2c1Br.
What is the InChIKey of 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is UCGLEOAXTRVWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN6O3S/c1-2-15-19(24)18-20(25-15)27-22(28-21(18)29-11-14(31)12-29)34-16-10-17(32)30(23(33)26-16)9-8-13-6-4-3-5-7-13/h10,13-14,31H,2-9,11-12H2,1H3,(H,26,33)(H,25,27,28).
What are the key properties of 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione?
6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 549.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-(2-cyclohexylethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 89460558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).