4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine

C25H32N6O3S — CID 137418035

IUPAC4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
SMILESCOc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(C)n2)cc1
InChIInChI=1S/C25H32N6O3S/c1-17-12-20(13-22(27-17)26-15-19-6-8-21(33-3)9-7-19)25-28-23(30-35(4,5)32)14-24(29-25)31-10-11-34-16-18(31)2/h6-9,12-14,18H,10-11,15-16H2,1-5H3,(H,26,27)/t18-/m1/s1
InChIKeyICSSSWRJCLYOKD-GOSISDBHSA-N
MW496.64 g/mol
LogP4.05
Rot. Bonds7

About 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine

4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine (PubChem CID 137418035) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine.

Molecular Properties

Compound Name4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
PubChem CID137418035
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
SMILESCOc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(C)n2)cc1
InChIInChI=1S/C25H32N6O3S/c1-17-12-20(13-22(27-17)26-15-19-6-8-21(33-3)9-7-19)25-28-23(30-35(4,5)32)14-24(29-25)31-10-11-34-16-18(31)2/h6-9,12-14,18H,10-11,15-16H2,1-5H3,(H,26,27)/t18-/m1/s1
InChIKeyICSSSWRJCLYOKD-GOSISDBHSA-N
XLogP4.05
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine?
The IUPAC name of 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine (CID 137418035) is 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine.
What is the SMILES notation for 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine?
The canonical SMILES for 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine is COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(C)n2)cc1.
What is the InChIKey of 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine?
The InChIKey is ICSSSWRJCLYOKD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-17-12-20(13-22(27-17)26-15-19-6-8-21(33-3)9-7-19)25-28-23(30-35(4,5)32)14-24(29-25)31-10-11-34-16-18(31)2/h6-9,12-14,18H,10-11,15-16H2,1-5H3,(H,26,27)/t18-/m1/s1.
What are the key properties of 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine?
4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine has a molecular weight of 496.64 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine is sourced from PubChem (CID 137418035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).