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

C20H23N5O3S — CID 137498291

IUPAC2-[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(C2CCCS2(=O)=O)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C20H23N5O3S/c1-13-12-28-9-8-25(13)18-11-16(17-3-2-10-29(17,26)27)23-20(24-18)15-5-7-22-19-14(15)4-6-21-19/h4-7,11,13,17H,2-3,8-10,12H2,1H3,(H,21,22)/t13-,17?/m1/s1
InChIKeyDNQMUTHLLWZCPG-FWJOYPJLSA-N
MW413.50 g/mol
LogP2.49
Rot. Bonds3

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

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 137498291) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 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 Name2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide
PubChem CID137498291
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-[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(C2CCCS2(=O)=O)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C20H23N5O3S/c1-13-12-28-9-8-25(13)18-11-16(17-3-2-10-29(17,26)27)23-20(24-18)15-5-7-22-19-14(15)4-6-21-19/h4-7,11,13,17H,2-3,8-10,12H2,1H3,(H,21,22)/t13-,17?/m1/s1
InChIKeyDNQMUTHLLWZCPG-FWJOYPJLSA-N
XLogP2.49
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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 2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide (CID 137498291) is 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 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 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(C2CCCS2(=O)=O)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of 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 DNQMUTHLLWZCPG-FWJOYPJLSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-12-28-9-8-25(13)18-11-16(17-3-2-10-29(17,26)27)23-20(24-18)15-5-7-22-19-14(15)4-6-21-19/h4-7,11,13,17H,2-3,8-10,12H2,1H3,(H,21,22)/t13-,17?/m1/s1.
What are the key properties of 2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide?
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 413.50 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 137498291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).