(3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide

C49H71BClF4N15O6 — CID 157127566

About (3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide

(3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide (PubChem CID 157127566) has the molecular formula C49H71BClF4N15O6 and a molecular weight of 1088.46 g/mol. Its IUPAC name is (3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: (3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide
• PubChem CID: 157127566
• Molecular Formula: C49H71BClF4N15O6
• Molecular Weight: 1088.46 g/mol
• Exact Mass: 1087.54
• IUPAC Name: (3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)/C=N/c1cc(C(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@@H](C)COC[C@@H]2C)n1.C[C@@H]1COCCN1c1nc(Cl)nc(N2[C@@H](C)COC[C@@H]2C)n1
• InChI: InChI=1S/C20H27F2N7O2.C15H22BF2N3O2.C14H22ClN5O2/c1-11-8-30-5-4-28(11)19-25-18(15-7-24-16(23)6-14(15)17(21)22)26-20(27-19)29-12(2)9-31-10-13(29)3;1-14(2)15(3,4)23-16(22-14)11-8-19-12(20-9-21(5)6)7-10(11)13(17)18;1-9-6-21-5-4-19(9)13-16-12(15)17-14(18-13)20-10(2)7-22-8-11(20)3/h6-7,11-13,17H,4-5,8-10H2,1-3H3,(H2,23,24);7-9,13H,1-6H3;9-11H,4-8H2,1-3H3/b;20-9+;/t11-,12+,13+;;9-,10+,11+/m1.1/s1
• InChIKey: AIRKVHDSCYSOIV-DUYCQSQGSA-N
• XLogP: 6.20
• TPSA: 213.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.46
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide?

The IUPAC name of (3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide (CID 157127566) is (3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for (3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide?

The canonical SMILES for (3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1cc(C(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@@H](C)COC[C@@H]2C)n1.C[C@@H]1COCCN1c1nc(Cl)nc(N2[C@@H](C)COC[C@@H]2C)n1.

What is the InChIKey of (3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide?

The InChIKey is AIRKVHDSCYSOIV-DUYCQSQGSA-N. The full InChI is InChI=1S/C20H27F2N7O2.C15H22BF2N3O2.C14H22ClN5O2/c1-11-8-30-5-4-28(11)19-25-18(15-7-24-16(23)6-14(15)17(21)22)26-20(27-19)29-12(2)9-31-10-13(29)3;1-14(2)15(3,4)23-16(22-14)11-8-19-12(20-9-21(5)6)7-10(11)13(17)18;1-9-6-21-5-4-19(9)13-16-12(15)17-14(18-13)20-10(2)7-22-8-11(20)3/h6-7,11-13,17H,4-5,8-10H2,1-3H3,(H2,23,24);7-9,13H,1-6H3;9-11H,4-8H2,1-3H3/b;20-9+;/t11-,12+,13+;;9-,10+,11+/m1.1/s1.

What are the key properties of (3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide?

(3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide has a molecular weight of 1088.46 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,5-dimethylmorpholine;4-(difluoromethyl)-5-[4-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine;N'-[4-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 157127566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).