6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide

C18H25N7O3S — CID 137405555

IUPAC6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOCC3C)n2)cc(N)n1
InChIInChI=1S/C18H25N7O3S/c1-11-10-28-6-5-25(11)16-9-15(24-29(3,4)27)22-17(23-16)12-7-13(18(26)20-2)21-14(19)8-12/h7-9,11H,5-6,10H2,1-4H3,(H2,19,21)(H,20,26)
InChIKeyAKNCWDIGVWJTBY-UHFFFAOYSA-N
MW419.51 g/mol
LogP1.06
Rot. Bonds4

About 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide

6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide (PubChem CID 137405555) has the molecular formula C18H25N7O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide
PubChem CID137405555
Molecular FormulaC18H25N7O3S
Molecular Weight419.51 g/mol
Exact Mass419.17
IUPAC Name6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOCC3C)n2)cc(N)n1
InChIInChI=1S/C18H25N7O3S/c1-11-10-28-6-5-25(11)16-9-15(24-29(3,4)27)22-17(23-16)12-7-13(18(26)20-2)21-14(19)8-12/h7-9,11H,5-6,10H2,1-4H3,(H2,19,21)(H,20,26)
InChIKeyAKNCWDIGVWJTBY-UHFFFAOYSA-N
XLogP1.06
TPSA135.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide (CID 137405555) is 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOCC3C)n2)cc(N)n1.
What is the InChIKey of 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is AKNCWDIGVWJTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3S/c1-11-10-28-6-5-25(11)16-9-15(24-29(3,4)27)22-17(23-16)12-7-13(18(26)20-2)21-14(19)8-12/h7-9,11H,5-6,10H2,1-4H3,(H2,19,21)(H,20,26).
What are the key properties of 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide?
6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 137405555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).