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]-6-methylpyridin-2-amine

C42H56N12O5S2 — CID 158451309

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]-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;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine (PubChem CID 158451309) has the molecular formula C42H56N12O5S2 and a molecular weight of 873.12 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;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 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]-6-methylpyridin-2-amine
• PubChem CID: 158451309
• Molecular Formula: C42H56N12O5S2
• Molecular Weight: 873.12 g/mol
• Exact Mass: 872.39
• IUPAC Name: 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]-6-methylpyridin-2-amine
• SMILES: COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(C)n2)cc1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(N)n1
• InChI: InChI=1S/C25H32N6O3S.C17H24N6O2S/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;1-11-7-13(8-14(18)19-11)17-20-15(22-26(3,4)24)9-16(21-17)23-5-6-25-10-12(23)2/h6-9,12-14,18H,10-11,15-16H2,1-5H3,(H,26,27);7-9,12H,5-6,10H2,1-4H3,(H2,18,19)/t18-;12-/m11/s1
• InChIKey: HEADUYLESYTBJB-WQKYGFMSSA-N
• XLogP: 6.07
• TPSA: 208.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.12
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-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;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine (CID 158451309) 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;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-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;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-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;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine is COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(C)n2)cc1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(N)n1.

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

The InChIKey is HEADUYLESYTBJB-WQKYGFMSSA-N. The full InChI is InChI=1S/C25H32N6O3S.C17H24N6O2S/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;1-11-7-13(8-14(18)19-11)17-20-15(22-26(3,4)24)9-16(21-17)23-5-6-25-10-12(23)2/h6-9,12-14,18H,10-11,15-16H2,1-5H3,(H,26,27);7-9,12H,5-6,10H2,1-4H3,(H2,18,19)/t18-;12-/m11/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]-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;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine has a molecular weight of 873.12 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 17 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;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine is sourced from PubChem (CID 158451309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).