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

C17H21N7O2S — CID 174205306

IUPACdimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESCC1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]ncc23)n1
InChIInChI=1S/C17H21N7O2S/c1-11-10-26-7-6-24(11)15-8-14(23-27(2,3)25)20-17(21-15)12-4-5-18-16-13(12)9-19-22-16/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,18,19,22)
InChIKeyACZWHKZDMFOZQB-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.00
Rot. Bonds3

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

dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane (PubChem CID 174205306) has the molecular formula C17H21N7O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane.

Molecular Properties

Compound Namedimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
PubChem CID174205306
Molecular FormulaC17H21N7O2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Namedimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESCC1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]ncc23)n1
InChIInChI=1S/C17H21N7O2S/c1-11-10-26-7-6-24(11)15-8-14(23-27(2,3)25)20-17(21-15)12-4-5-18-16-13(12)9-19-22-16/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,18,19,22)
InChIKeyACZWHKZDMFOZQB-UHFFFAOYSA-N
XLogP2.00
TPSA109.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl-[[6-[(3R)-3-methylmorpholin-4-yl]-1H-pyrazolo[5,4-b]pyridin-4-yl]imino]-oxo-λ6-sulfane
CID 176598541
dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
CID 137417745
[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137417929
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
1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one
CID 137417786
4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 137417888
imino-methyl-[1-[6-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 119081226
dimethyl-[2-(2-methylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
CID 142518006
4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine
CID 155658783
4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
CID 137417679
6-cyclopropyl-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine
CID 137417699
(3R)-3-methyl-4-[6-(1-methylsulfonylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 137498333

Frequently Asked Questions

What is the IUPAC name of dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The IUPAC name of dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane (CID 174205306) is dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane.
What is the SMILES notation for dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The canonical SMILES for dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane is CC1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]ncc23)n1.
What is the InChIKey of dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The InChIKey is ACZWHKZDMFOZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S/c1-11-10-26-7-6-24(11)15-8-14(23-27(2,3)25)20-17(21-15)12-4-5-18-16-13(12)9-19-22-16/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,18,19,22).
What are the key properties of dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane has a molecular weight of 387.47 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 174205306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).