[4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C16H15ClIN5OS — CID 137418039

IUPAC[4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESC[C@@H]1COCCN1c1cc(Cl)nc(-c2ccnc3c2ccn3SI)n1
InChIInChI=1S/C16H15ClIN5OS/c1-10-9-24-7-6-22(10)14-8-13(17)20-15(21-14)11-2-4-19-16-12(11)3-5-23(16)25-18/h2-5,8,10H,6-7,9H2,1H3/t10-/m1/s1
InChIKeyDRXQOLMEYHCVDB-SNVBAGLBSA-N
MW487.75 g/mol
LogP4.22
Rot. Bonds3

About [4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 137418039) has the molecular formula C16H15ClIN5OS and a molecular weight of 487.75 g/mol. Its IUPAC name is [4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
PubChem CID137418039
Molecular FormulaC16H15ClIN5OS
Molecular Weight487.75 g/mol
Exact Mass486.97
IUPAC Name[4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESC[C@@H]1COCCN1c1cc(Cl)nc(-c2ccnc3c2ccn3SI)n1
InChIInChI=1S/C16H15ClIN5OS/c1-10-9-24-7-6-22(10)14-8-13(17)20-15(21-14)11-2-4-19-16-12(11)3-5-23(16)25-18/h2-5,8,10H,6-7,9H2,1H3/t10-/m1/s1
InChIKeyDRXQOLMEYHCVDB-SNVBAGLBSA-N
XLogP4.22
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.75
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
[1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane
CID 172537295
4-(4,8-dichloro-1,7-naphthyridin-2-yl)-3-methylmorpholine
CID 134446451
(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 166041988
6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
CID 142518022
(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]morpholine
CID 155654954
(3R)-4-[6-(6-fluoro-4-methyl-3-pyridinyl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 155654946
(3R)-4-[2-[1-(azetidin-3-ylmethyl)pyrrolo[2,3-b]pyridin-4-yl]-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376200
(3R)-4-[6-chloro-2-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376118
ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
CID 142518116
1-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazole-5-carbaldehyde
CID 155654927
4-(4-chloro-6-methyl-2-pyridinyl)-3-methylmorpholine
CID 166928502

Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 137418039) is [4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is C[C@@H]1COCCN1c1cc(Cl)nc(-c2ccnc3c2ccn3SI)n1.
What is the InChIKey of [4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is DRXQOLMEYHCVDB-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15ClIN5OS/c1-10-9-24-7-6-22(10)14-8-13(17)20-15(21-14)11-2-4-19-16-12(11)3-5-23(16)25-18/h2-5,8,10H,6-7,9H2,1H3/t10-/m1/s1.
What are the key properties of [4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 487.75 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 137418039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).