(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide

C21H25N5O3S — CID 137498405

IUPAC(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide
SMILESC[C@@H]1COCCN1c1cc([C@]2(C)CCCS2(=O)=O)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C21H25N5O3S/c1-14-13-29-10-9-26(14)18-12-17(21(2)6-3-11-30(21,27)28)24-20(25-18)16-5-8-23-19-15(16)4-7-22-19/h4-5,7-8,12,14H,3,6,9-11,13H2,1-2H3,(H,22,23)/t14-,21+/m1/s1
InChIKeyXZECOSGWJJTFSR-SZNDQCEHSA-N
MW427.53 g/mol
LogP2.67
Rot. Bonds3

About (2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide

(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide (PubChem CID 137498405) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is (2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide
PubChem CID137498405
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide
SMILESC[C@@H]1COCCN1c1cc([C@]2(C)CCCS2(=O)=O)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C21H25N5O3S/c1-14-13-29-10-9-26(14)18-12-17(21(2)6-3-11-30(21,27)28)24-20(25-18)16-5-8-23-19-15(16)4-7-22-19/h4-5,7-8,12,14H,3,6,9-11,13H2,1-2H3,(H,22,23)/t14-,21+/m1/s1
InChIKeyXZECOSGWJJTFSR-SZNDQCEHSA-N
XLogP2.67
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

imino-methyl-[1-[6-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 119081226
(2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide
CID 160652571
6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
CID 142518022
2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide
CID 137498370
ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
CID 142518116
5-methyl-2-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-2,3-dihydrothiophene 1,1-dioxide
CID 137498314
3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 142533087
(3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167562082
(6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide
CID 166663927
4-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 137498427
2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide
CID 159878955
(3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide?
The IUPAC name of (2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide (CID 137498405) is (2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide?
The canonical SMILES for (2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide is C[C@@H]1COCCN1c1cc([C@]2(C)CCCS2(=O)=O)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of (2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide?
The InChIKey is XZECOSGWJJTFSR-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-13-29-10-9-26(14)18-12-17(21(2)6-3-11-30(21,27)28)24-20(25-18)16-5-8-23-19-15(16)4-7-22-19/h4-5,7-8,12,14H,3,6,9-11,13H2,1-2H3,(H,22,23)/t14-,21+/m1/s1.
What are the key properties of (2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide?
(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide has a molecular weight of 427.53 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 137498405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).