[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C61H81BClN11O10S2 — CID 159077938

About [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-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-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159077938) has the molecular formula C61H81BClN11O10S2 and a molecular weight of 1238.78 g/mol. Its IUPAC name is [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 159077938
• Molecular Formula: C61H81BClN11O10S2
• Molecular Weight: 1238.78 g/mol
• Exact Mass: 1237.54
• IUPAC Name: [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: COc1ccc(CCc2cc(B3OC(C)(C)C(C)(C)O3)cc(OC)n2)cc1.COc1ccc(CNc2cc(-c3nc(N=S(C)(=O)C4CC4)cc(N4CCOC[C@H]4C)n3)cc(OC)n2)cc1.C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2CC2)nc(Cl)n1
• InChI: InChI=1S/C27H34N6O4S.C21H28BNO4.C13H19ClN4O2S/c1-18-17-37-12-11-33(18)25-15-24(32-38(4,34)22-9-10-22)30-27(31-25)20-13-23(29-26(14-20)36-3)28-16-19-5-7-21(35-2)8-6-19;1-20(2)21(3,4)27-22(26-20)16-13-17(23-19(14-16)25-6)10-7-15-8-11-18(24-5)12-9-15;1-9-8-20-6-5-18(9)12-7-11(15-13(14)16-12)17-21(2,19)10-3-4-10/h5-8,13-15,18,22H,9-12,16-17H2,1-4H3,(H,28,29);8-9,11-14H,7,10H2,1-6H3;7,9-10H,3-6,8H2,1-2H3/t18-,38?;;9-,21?/m1.1/s1
• InChIKey: KAMGLMGNXLLNFD-RRFMWPQSSA-N
• XLogP: 9.71
• TPSA: 228.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.78
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159077938) is [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is COc1ccc(CCc2cc(B3OC(C)(C)C(C)(C)O3)cc(OC)n2)cc1.COc1ccc(CNc2cc(-c3nc(N=S(C)(=O)C4CC4)cc(N4CCOC[C@H]4C)n3)cc(OC)n2)cc1.C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2CC2)nc(Cl)n1.

What is the InChIKey of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is KAMGLMGNXLLNFD-RRFMWPQSSA-N. The full InChI is InChI=1S/C27H34N6O4S.C21H28BNO4.C13H19ClN4O2S/c1-18-17-37-12-11-33(18)25-15-24(32-38(4,34)22-9-10-22)30-27(31-25)20-13-23(29-26(14-20)36-3)28-16-19-5-7-21(35-2)8-6-19;1-20(2)21(3,4)27-22(26-20)16-13-17(23-19(14-16)25-6)10-7-15-8-11-18(24-5)12-9-15;1-9-8-20-6-5-18(9)12-7-11(15-13(14)16-12)17-21(2,19)10-3-4-10/h5-8,13-15,18,22H,9-12,16-17H2,1-4H3,(H,28,29);8-9,11-14H,7,10H2,1-6H3;7,9-10H,3-6,8H2,1-2H3/t18-,38?;;9-,21?/m1.1/s1.

What are the key properties of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-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-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1238.78 g/mol, XLogP of 9.71, 18 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine;2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159077938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).