dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane

C19H23N5O2S — CID 139493236

IUPACdimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]ccc23)c1
InChIInChI=1S/C19H23N5O2S/c1-13-12-26-9-8-24(13)14-10-17(22-18(11-14)23-27(2,3)25)15-4-6-20-19-16(15)5-7-21-19/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyRDNDIPAHXNYUND-CYBMUJFWSA-N
MW385.49 g/mol
LogP3.21
Rot. Bonds3

About dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane

dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane (PubChem CID 139493236) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane.

Molecular Properties

Compound Namedimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane
PubChem CID139493236
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Namedimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]ccc23)c1
InChIInChI=1S/C19H23N5O2S/c1-13-12-26-9-8-24(13)14-10-17(22-18(11-14)23-27(2,3)25)15-4-6-20-19-16(15)5-7-21-19/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyRDNDIPAHXNYUND-CYBMUJFWSA-N
XLogP3.21
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane?
The IUPAC name of dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane (CID 139493236) is dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane.
What is the SMILES notation for dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane?
The canonical SMILES for dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]ccc23)c1.
What is the InChIKey of dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane?
The InChIKey is RDNDIPAHXNYUND-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-13-12-26-9-8-24(13)14-10-17(22-18(11-14)23-27(2,3)25)15-4-6-20-19-16(15)5-7-21-19/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane?
dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane has a molecular weight of 385.49 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane is sourced from PubChem (CID 139493236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).