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

C18H21ClN6O3S — CID 89460685

IUPAC6-[[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
SMILESCCCn1c(=O)cc(Sc2nc(N3CC(O)C3)c3c(Cl)c(CC)[nH]c3n2)[nH]c1=O
InChIInChI=1S/C18H21ClN6O3S/c1-3-5-25-12(27)6-11(21-18(25)28)29-17-22-15-13(14(19)10(4-2)20-15)16(23-17)24-7-9(26)8-24/h6,9,26H,3-5,7-8H2,1-2H3,(H,21,28)(H,20,22,23)
InChIKeyJFHCMCMYLAKPBP-UHFFFAOYSA-N
MW436.93 g/mol
LogP1.77
Rot. Bonds6

About 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

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 (PubChem CID 89460685) has the molecular formula C18H21ClN6O3S and a molecular weight of 436.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID89460685
Molecular FormulaC18H21ClN6O3S
Molecular Weight436.93 g/mol
Exact Mass436.11
IUPAC Name6-[[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
SMILESCCCn1c(=O)cc(Sc2nc(N3CC(O)C3)c3c(Cl)c(CC)[nH]c3n2)[nH]c1=O
InChIInChI=1S/C18H21ClN6O3S/c1-3-5-25-12(27)6-11(21-18(25)28)29-17-22-15-13(14(19)10(4-2)20-15)16(23-17)24-7-9(26)8-24/h6,9,26H,3-5,7-8H2,1-2H3,(H,21,28)(H,20,22,23)
InChIKeyJFHCMCMYLAKPBP-UHFFFAOYSA-N
XLogP1.77
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
[1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine
CID 89460800
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
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
(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
6-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-hydroxy-1-methyl-4H-quinoline-8-carbonitrile
CID 126565282
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]oxolane-2-carboxamide
CID 89470448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(=O)cc(Sc2nc(N3CC(O)C3)c3c(Cl)c(CC)[nH]c3n2)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is JFHCMCMYLAKPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O3S/c1-3-5-25-12(27)6-11(21-18(25)28)29-17-22-15-13(14(19)10(4-2)20-15)16(23-17)24-7-9(26)8-24/h6,9,26H,3-5,7-8H2,1-2H3,(H,21,28)(H,20,22,23).
What are the key properties of 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?
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 has a molecular weight of 436.93 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89460685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).