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

C17H18N6O5S — CID 123835878

IUPAC2-[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
SMILESCCc1cc2c(N3CC(O)C3)nc(Sc3cc(=O)n(CC(=O)O)c(=O)[nH]3)nc2[nH]1
InChIInChI=1S/C17H18N6O5S/c1-2-8-3-10-14(18-8)20-16(21-15(10)22-5-9(24)6-22)29-11-4-12(25)23(7-13(26)27)17(28)19-11/h3-4,9,24H,2,5-7H2,1H3,(H,19,28)(H,26,27)(H,18,20,21)
InChIKeyXXOKZLBHILHNTB-UHFFFAOYSA-N
MW418.44 g/mol
LogP-0.21
Rot. Bonds6

About 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

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 (PubChem CID 123835878) has the molecular formula C17H18N6O5S and a molecular weight of 418.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123835878
Molecular FormulaC17H18N6O5S
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC Name2-[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
SMILESCCc1cc2c(N3CC(O)C3)nc(Sc3cc(=O)n(CC(=O)O)c(=O)[nH]3)nc2[nH]1
InChIInChI=1S/C17H18N6O5S/c1-2-8-3-10-14(18-8)20-16(21-15(10)22-5-9(24)6-22)29-11-4-12(25)23(7-13(26)27)17(28)19-11/h3-4,9,24H,2,5-7H2,1H3,(H,19,28)(H,26,27)(H,18,20,21)
InChIKeyXXOKZLBHILHNTB-UHFFFAOYSA-N
XLogP-0.21
TPSA157.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid
CID 123416660
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
methyl 2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylate
CID 67035494
3-(2-oxopropyl)-6-propan-2-ylsulfanyl-1H-pyrimidine-2,4-dione
CID 126563201
3,6-diethyl-1H-pyrimidine-2,4-dione
CID 58295023
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
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
7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-(2-hydroxyethyl)pyrido[2,3-b]pyrazin-3-one
CID 126562690

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc2c(N3CC(O)C3)nc(Sc3cc(=O)n(CC(=O)O)c(=O)[nH]3)nc2[nH]1.
What is the InChIKey of 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?
The InChIKey is XXOKZLBHILHNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O5S/c1-2-8-3-10-14(18-8)20-16(21-15(10)22-5-9(24)6-22)29-11-4-12(25)23(7-13(26)27)17(28)19-11/h3-4,9,24H,2,5-7H2,1H3,(H,19,28)(H,26,27)(H,18,20,21).
What are the key properties of 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?
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 has a molecular weight of 418.44 g/mol, XLogP of -0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123835878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).