4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine

C18H24N6O3S — CID 137417679

IUPAC4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(=O)C2COC2)nc(-c2ccnc(N)c2)n1
InChIInChI=1S/C18H24N6O3S/c1-12-9-26-6-5-24(12)17-8-16(23-28(2,25)14-10-27-11-14)21-18(22-17)13-3-4-20-15(19)7-13/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H2,19,20)/t12-,28?/m1/s1
InChIKeyHUEWJYKTEUFKCD-RKWVHCRBSA-N
MW404.50 g/mol
LogP1.47
Rot. Bonds4

About 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine

4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine (PubChem CID 137417679) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
PubChem CID137417679
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(=O)C2COC2)nc(-c2ccnc(N)c2)n1
InChIInChI=1S/C18H24N6O3S/c1-12-9-26-6-5-24(12)17-8-16(23-28(2,25)14-10-27-11-14)21-18(22-17)13-3-4-20-15(19)7-13/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H2,19,20)/t12-,28?/m1/s1
InChIKeyHUEWJYKTEUFKCD-RKWVHCRBSA-N
XLogP1.47
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine with MolForge

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Related Compounds

6-chloro-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
CID 137417788
6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde
CID 137422297
4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine
CID 155658783
6-cyclopropyl-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine
CID 137417699
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
6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide
CID 137405570
cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
CID 159010925
dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
CID 174205306
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-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 59380128
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-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
CID 137405601

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine?
The IUPAC name of 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine (CID 137417679) is 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine is C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2COC2)nc(-c2ccnc(N)c2)n1.
What is the InChIKey of 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine?
The InChIKey is HUEWJYKTEUFKCD-RKWVHCRBSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-12-9-26-6-5-24(12)17-8-16(23-28(2,25)14-10-27-11-14)21-18(22-17)13-3-4-20-15(19)7-13/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H2,19,20)/t12-,28?/m1/s1.
What are the key properties of 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine?
4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine has a molecular weight of 404.50 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 137417679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).