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

C20H25N5O3S — CID 139486660

IUPAC[6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane
SMILESCOc1cc(-c2cc(N3CCOC[C@H]3C)cc(N=S(C)(C)=O)n2)c2cc[nH]c2n1
InChIInChI=1S/C20H25N5O3S/c1-13-12-28-8-7-25(13)14-9-17(22-18(10-14)24-29(3,4)26)16-11-19(27-2)23-20-15(16)5-6-21-20/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyIAOLHQZLFQZSLG-CYBMUJFWSA-N
MW415.52 g/mol
LogP3.22
Rot. Bonds4

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

[6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 139486660) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is [6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID139486660
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name[6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane
SMILESCOc1cc(-c2cc(N3CCOC[C@H]3C)cc(N=S(C)(C)=O)n2)c2cc[nH]c2n1
InChIInChI=1S/C20H25N5O3S/c1-13-12-28-8-7-25(13)14-9-17(22-18(10-14)24-29(3,4)26)16-11-19(27-2)23-20-15(16)5-6-21-20/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyIAOLHQZLFQZSLG-CYBMUJFWSA-N
XLogP3.22
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane (CID 139486660) is [6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane is COc1cc(-c2cc(N3CCOC[C@H]3C)cc(N=S(C)(C)=O)n2)c2cc[nH]c2n1.
What is the InChIKey of [6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is IAOLHQZLFQZSLG-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-13-12-28-8-7-25(13)14-9-17(22-18(10-14)24-29(3,4)26)16-11-19(27-2)23-20-15(16)5-6-21-20/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
[6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 415.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 139486660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).