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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane

C57H75BCl5N11O8S2 — CID 158686374

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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane

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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane (PubChem CID 158686374) has the molecular formula C57H75BCl5N11O8S2 and a molecular weight of 1294.51 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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane.

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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane
• PubChem CID: 158686374
• Molecular Formula: C57H75BCl5N11O8S2
• Molecular Weight: 1294.51 g/mol
• Exact Mass: 1291.38
• 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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane
• SMILES: CC(Cl)Cl.COc1ccc(CCc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)n2)cc1.COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(Cl)n2)cc1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(Cl)n1
• InChI: InChI=1S/C24H29ClN6O3S.C20H25BClNO3.C11H17ClN4O2S.C2H4Cl2/c1-16-15-34-10-9-31(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;1-19(2)20(3,4)26-21(25-19)15-12-16(23-18(22)13-15)9-6-14-7-10-17(24-5)11-8-14;1-8-7-18-5-4-16(8)10-6-9(13-11(12)14-10)15-19(2,3)17;1-2(3)4/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,26,27);7-8,10-13H,6,9H2,1-5H3;6,8H,4-5,7H2,1-3H3;2H,1H3/t16-;;8-;/m1.1./s1
• InChIKey: IFUGNWQFFXCXMS-JNUDPEQHSA-N
• XLogP: 11.75
• TPSA: 210.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.51
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane?

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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane (CID 158686374) 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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane.

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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane?

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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane is CC(Cl)Cl.COc1ccc(CCc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)n2)cc1.COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(Cl)n2)cc1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(Cl)n1.

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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane?

The InChIKey is IFUGNWQFFXCXMS-JNUDPEQHSA-N. The full InChI is InChI=1S/C24H29ClN6O3S.C20H25BClNO3.C11H17ClN4O2S.C2H4Cl2/c1-16-15-34-10-9-31(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;1-19(2)20(3,4)26-21(25-19)15-12-16(23-18(22)13-15)9-6-14-7-10-17(24-5)11-8-14;1-8-7-18-5-4-16(8)10-6-9(13-11(12)14-10)15-19(2,3)17;1-2(3)4/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,26,27);7-8,10-13H,6,9H2,1-5H3;6,8H,4-5,7H2,1-3H3;2H,1H3/t16-;;8-;/m1.1./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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane?

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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane has a molecular weight of 1294.51 g/mol, XLogP of 11.75, 14 rotatable bonds, 1 hydrogen bond donors, and 19 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;2-chloro-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1,1-dichloroethane is sourced from PubChem (CID 158686374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).