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

C19H24N6O2S — CID 137417684

IUPACdimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESCc1cc2c(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)ccnc2[nH]1
InChIInChI=1S/C19H24N6O2S/c1-12-9-15-14(5-6-20-18(15)21-12)19-22-16(24-28(3,4)26)10-17(23-19)25-7-8-27-11-13(25)2/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,20,21)/t13-/m1/s1
InChIKeyURFFOIICYKCKOA-CYBMUJFWSA-N
MW400.51 g/mol
LogP2.91
Rot. Bonds3

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

dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane (PubChem CID 137417684) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane.

Molecular Properties

Compound Namedimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
PubChem CID137417684
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Namedimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESCc1cc2c(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)ccnc2[nH]1
InChIInChI=1S/C19H24N6O2S/c1-12-9-15-14(5-6-20-18(15)21-12)19-22-16(24-28(3,4)26)10-17(23-19)25-7-8-27-11-13(25)2/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,20,21)/t13-/m1/s1
InChIKeyURFFOIICYKCKOA-CYBMUJFWSA-N
XLogP2.91
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The IUPAC name of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane (CID 137417684) is dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane.
What is the SMILES notation for dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The canonical SMILES for dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane is Cc1cc2c(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)ccnc2[nH]1.
What is the InChIKey of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The InChIKey is URFFOIICYKCKOA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-12-9-15-14(5-6-20-18(15)21-12)19-22-16(24-28(3,4)26)10-17(23-19)25-7-8-27-11-13(25)2/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,20,21)/t13-/m1/s1.
What are the key properties of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane has a molecular weight of 400.51 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 137417684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).