1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride

C17H21Cl3N6O3S — CID 162310568

IUPAC1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride
SMILESCCc1[nH]c2nc(Sc3cc(OC)nc(OC)n3)nc(N3CC(O)C3)c2c1Cl.Cl.Cl
InChIInChI=1S/C17H19ClN6O3S.2ClH/c1-4-9-13(18)12-14(19-9)22-17(23-15(12)24-6-8(25)7-24)28-11-5-10(26-2)20-16(21-11)27-3;;/h5,8,25H,4,6-7H2,1-3H3,(H,19,22,23);2*1H
InChIKeyFXCDNLGJCPBLCR-UHFFFAOYSA-N
MW495.82 g/mol
LogP3.16
Rot. Bonds6

About 1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride

1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride (PubChem CID 162310568) has the molecular formula C17H21Cl3N6O3S and a molecular weight of 495.82 g/mol. Its IUPAC name is 1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride
PubChem CID162310568
Molecular FormulaC17H21Cl3N6O3S
Molecular Weight495.82 g/mol
Exact Mass494.05
IUPAC Name1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride
SMILESCCc1[nH]c2nc(Sc3cc(OC)nc(OC)n3)nc(N3CC(O)C3)c2c1Cl.Cl.Cl
InChIInChI=1S/C17H19ClN6O3S.2ClH/c1-4-9-13(18)12-14(19-9)22-17(23-15(12)24-6-8(25)7-24)28-11-5-10(26-2)20-16(21-11)27-3;;/h5,8,25H,4,6-7H2,1-3H3,(H,19,22,23);2*1H
InChIKeyFXCDNLGJCPBLCR-UHFFFAOYSA-N
XLogP3.16
TPSA109.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.82
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride 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
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-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
7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine
CID 123735810
5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine
CID 89460804
1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine
CID 89460737
5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 126562500
(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
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
(3R)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N,N-dimethylpyrrolidin-3-amine
CID 89470308
5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine
CID 89470122

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride?
The IUPAC name of 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) is 1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride.
What is the SMILES notation for 1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride?
The canonical SMILES for 1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride is CCc1[nH]c2nc(Sc3cc(OC)nc(OC)n3)nc(N3CC(O)C3)c2c1Cl.Cl.Cl.
What is the InChIKey of 1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride?
The InChIKey is FXCDNLGJCPBLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O3S.2ClH/c1-4-9-13(18)12-14(19-9)22-17(23-15(12)24-6-8(25)7-24)28-11-5-10(26-2)20-16(21-11)27-3;;/h5,8,25H,4,6-7H2,1-3H3,(H,19,22,23);2*1H.
What are the key properties of 1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride?
1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride has a molecular weight of 495.82 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride is sourced from PubChem (CID 162310568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).