6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid

C50H66BClN12O8S2 — CID 162229811

About 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid

6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid (PubChem CID 162229811) has the molecular formula C50H66BClN12O8S2 and a molecular weight of 1073.55 g/mol. Its IUPAC name is 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid.

Molecular Properties

• Compound Name: 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid
• PubChem CID: 162229811
• Molecular Formula: C50H66BClN12O8S2
• Molecular Weight: 1073.55 g/mol
• Exact Mass: 1072.43
• IUPAC Name: 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid
• SMILES: CB(O)O.COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(C)n2)cc1.COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(Cl)n2)cc1
• InChI: InChI=1S/C25H32N6O3S.C24H29ClN6O3S.CH5BO2/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;1-16-15-34-10-9-31(16)23-13-22(30-35(3,4)32)28-24(29-23)18-11-20(25)27-21(12-18)26-14-17-5-7-19(33-2)8-6-17;1-2(3)4/h6-9,12-14,18H,10-11,15-16H2,1-5H3,(H,26,27);5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,26,27);3-4H,1H3/t18-;16-;/m11./s1
• InChIKey: ZVGPSHDDWHCUDI-AVKAUUGGSA-N
• XLogP: 7.54
• TPSA: 244.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.55
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid?

The IUPAC name of 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid (CID 162229811) is 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid.

What is the SMILES notation for 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid?

The canonical SMILES for 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid is CB(O)O.COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(C)n2)cc1.COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(Cl)n2)cc1.

What is the InChIKey of 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid?

The InChIKey is ZVGPSHDDWHCUDI-AVKAUUGGSA-N. The full InChI is InChI=1S/C25H32N6O3S.C24H29ClN6O3S.CH5BO2/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;1-16-15-34-10-9-31(16)23-13-22(30-35(3,4)32)28-24(29-23)18-11-20(25)27-21(12-18)26-14-17-5-7-19(33-2)8-6-17;1-2(3)4/h6-9,12-14,18H,10-11,15-16H2,1-5H3,(H,26,27);5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,26,27);3-4H,1H3/t18-;16-;/m11./s1.

What are the key properties of 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid?

6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid has a molecular weight of 1073.55 g/mol, XLogP of 7.54, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-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;methylboronic acid is sourced from PubChem (CID 162229811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).