4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide

C21H25N5O3S — CID 139493229

IUPAC4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide
SMILESC[C@@H]1COCCN1c1cc(N=S2(=O)CCOCC2)nc(-c2cncc3[nH]ccc23)c1
InChIInChI=1S/C21H25N5O3S/c1-15-14-29-5-4-26(15)16-10-19(18-12-22-13-20-17(18)2-3-23-20)24-21(11-16)25-30(27)8-6-28-7-9-30/h2-3,10-13,15,23H,4-9,14H2,1H3/t15-/m1/s1
InChIKeyPQOUHXORFPNGSX-OAHLLOKOSA-N
MW427.53 g/mol
LogP2.98
Rot. Bonds3

About 4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide

4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide (PubChem CID 139493229) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide.

Molecular Properties

Compound Name4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide
PubChem CID139493229
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide
SMILESC[C@@H]1COCCN1c1cc(N=S2(=O)CCOCC2)nc(-c2cncc3[nH]ccc23)c1
InChIInChI=1S/C21H25N5O3S/c1-15-14-29-5-4-26(15)16-10-19(18-12-22-13-20-17(18)2-3-23-20)24-21(11-16)25-30(27)8-6-28-7-9-30/h2-3,10-13,15,23H,4-9,14H2,1H3/t15-/m1/s1
InChIKeyPQOUHXORFPNGSX-OAHLLOKOSA-N
XLogP2.98
TPSA92.70 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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide with MolForge

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Related Compounds

6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-amine
CID 137417744
(3R)-3-methyl-4-[7-methylsulfonyl-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 168874303
2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 177380499
[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137417929
CID 167642033
CID 167642033
dimethyl-[[4-(3-methylmorpholin-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane
CID 139486658
4-[(3R)-3-methylmorpholin-4-yl]-1H-pyridin-2-one
CID 175744435
(3R)-3-methyl-4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)-7-(1,3,5-trimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 164581419
4-[6-(1,4-dimethylpyrazol-5-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406033
(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406154
(3R)-4-[6-(1H-indol-4-yl)-1-(methylsulfonylmethyl)imidazo[4,5-c]pyridin-4-yl]-3-methylmorpholine
CID 118720884
5-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]pyridine-3-carboxamide
CID 168831993

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide?
The IUPAC name of 4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide (CID 139493229) is 4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide.
What is the SMILES notation for 4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide?
The canonical SMILES for 4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide is C[C@@H]1COCCN1c1cc(N=S2(=O)CCOCC2)nc(-c2cncc3[nH]ccc23)c1.
What is the InChIKey of 4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide?
The InChIKey is PQOUHXORFPNGSX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-15-14-29-5-4-26(15)16-10-19(18-12-22-13-20-17(18)2-3-23-20)24-21(11-16)25-30(27)8-6-28-7-9-30/h2-3,10-13,15,23H,4-9,14H2,1H3/t15-/m1/s1.
What are the key properties of 4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide?
4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide has a molecular weight of 427.53 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]imino]-1,4-oxathiane 4-oxide is sourced from PubChem (CID 139493229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).