2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane

C16H25ClN4O2S — CID 130333156

IUPAC2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1ccc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C16H25ClN4O2S/c1-24(2,3)11-10-23-12-21-5-4-13-14(18-16(17)19-15(13)21)20-6-8-22-9-7-20/h4-5H,6-12H2,1-3H3
InChIKeyMQSYSKGHYITGJF-UHFFFAOYSA-N
MW372.92 g/mol
LogP2.59
Rot. Bonds6

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

2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 130333156) has the molecular formula C16H25ClN4O2S and a molecular weight of 372.92 g/mol. Its IUPAC name is 2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID130333156
Molecular FormulaC16H25ClN4O2S
Molecular Weight372.92 g/mol
Exact Mass372.14
IUPAC Name2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1ccc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C16H25ClN4O2S/c1-24(2,3)11-10-23-12-21-5-4-13-14(18-16(17)19-15(13)21)20-6-8-22-9-7-20/h4-5H,6-12H2,1-3H3
InChIKeyMQSYSKGHYITGJF-UHFFFAOYSA-N
XLogP2.59
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane (CID 130333156) is 2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane is CS(C)(C)CCOCn1ccc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of 2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is MQSYSKGHYITGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2S/c1-24(2,3)11-10-23-12-21-5-4-13-14(18-16(17)19-15(13)21)20-6-8-22-9-7-20/h4-5H,6-12H2,1-3H3.
What are the key properties of 2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 372.92 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 130333156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).