2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane

C19H24ClN3O2S — CID 171513234

IUPAC2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCOc1ccc(-c2cc3c(Cl)ncnc3n2COCCS(C)(C)C)cc1
InChIInChI=1S/C19H24ClN3O2S/c1-24-15-7-5-14(6-8-15)17-11-16-18(20)21-12-22-19(16)23(17)13-25-9-10-26(2,3)4/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyOSWQZINXKIKHNL-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.43
Rot. Bonds7

About 2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane

2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 171513234) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is 2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID171513234
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCOc1ccc(-c2cc3c(Cl)ncnc3n2COCCS(C)(C)C)cc1
InChIInChI=1S/C19H24ClN3O2S/c1-24-15-7-5-14(6-8-15)17-11-16-18(20)21-12-22-19(16)23(17)13-25-9-10-26(2,3)4/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyOSWQZINXKIKHNL-UHFFFAOYSA-N
XLogP4.43
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane (CID 171513234) is 2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane is COc1ccc(-c2cc3c(Cl)ncnc3n2COCCS(C)(C)C)cc1.
What is the InChIKey of 2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is OSWQZINXKIKHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-24-15-7-5-14(6-8-15)17-11-16-18(20)21-12-22-19(16)23(17)13-25-9-10-26(2,3)4/h5-8,11-12H,9-10,13H2,1-4H3.
What are the key properties of 2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 393.94 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 171513234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).