[4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

C14H18IN5OS — CID 178047589

IUPAC[4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
SMILESCCC1CCC(CNc2ncnc3c2ccn3SI)C(=O)N1
InChIInChI=1S/C14H18IN5OS/c1-2-10-4-3-9(14(21)19-10)7-16-12-11-5-6-20(22-15)13(11)18-8-17-12/h5-6,8-10H,2-4,7H2,1H3,(H,19,21)(H,16,17,18)
InChIKeyYQSDNOAIBBTMIZ-UHFFFAOYSA-N
MW431.30 g/mol
LogP2.99
Rot. Bonds5

About [4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

[4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (PubChem CID 178047589) has the molecular formula C14H18IN5OS and a molecular weight of 431.30 g/mol. Its IUPAC name is [4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
PubChem CID178047589
Molecular FormulaC14H18IN5OS
Molecular Weight431.30 g/mol
Exact Mass431.03
IUPAC Name[4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
SMILESCCC1CCC(CNc2ncnc3c2ccn3SI)C(=O)N1
InChIInChI=1S/C14H18IN5OS/c1-2-10-4-3-9(14(21)19-10)7-16-12-11-5-6-20(22-15)13(11)18-8-17-12/h5-6,8-10H,2-4,7H2,1H3,(H,19,21)(H,16,17,18)
InChIKeyYQSDNOAIBBTMIZ-UHFFFAOYSA-N
XLogP2.99
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The IUPAC name of [4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (CID 178047589) is [4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.
What is the SMILES notation for [4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The canonical SMILES for [4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is CCC1CCC(CNc2ncnc3c2ccn3SI)C(=O)N1.
What is the InChIKey of [4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The InChIKey is YQSDNOAIBBTMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN5OS/c1-2-10-4-3-9(14(21)19-10)7-16-12-11-5-6-20(22-15)13(11)18-8-17-12/h5-6,8-10H,2-4,7H2,1H3,(H,19,21)(H,16,17,18).
What are the key properties of [4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
[4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite has a molecular weight of 431.30 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-ethyl-2-oxopiperidin-3-yl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is sourced from PubChem (CID 178047589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).