4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

C44H56BClF6N10O8S2 — CID 162167716

About 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 162167716) has the molecular formula C44H56BClF6N10O8S2 and a molecular weight of 1077.38 g/mol. Its IUPAC name is 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 162167716
• Molecular Formula: C44H56BClF6N10O8S2
• Molecular Weight: 1077.38 g/mol
• Exact Mass: 1076.34
• IUPAC Name: 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
• SMILES: CC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C.CS(=O)(=O)CC1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1.CS(=O)(=O)CC1(c2cc(Cl)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C19H22F3N5O3S.C13H18ClN3O3S.C12H16BF3N2O2/c1-31(28,29)11-18(2-3-18)15-9-14(25-17(26-15)27-4-6-30-7-5-27)12-10-24-16(23)8-13(12)19(20,21)22;1-21(18,19)9-13(2-3-13)10-8-11(14)16-12(15-10)17-4-6-20-7-5-17;1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16/h8-10H,2-7,11H2,1H3,(H2,23,24);8H,2-7,9H2,1H3;5-6H,1-4H3,(H2,17,18)
• InChIKey: ZNJAAKAIBSBXQY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 241.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.38
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (CID 162167716) is 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is CC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C.CS(=O)(=O)CC1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1.CS(=O)(=O)CC1(c2cc(Cl)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

The InChIKey is ZNJAAKAIBSBXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3S.C13H18ClN3O3S.C12H16BF3N2O2/c1-31(28,29)11-18(2-3-18)15-9-14(25-17(26-15)27-4-6-30-7-5-27)12-10-24-16(23)8-13(12)19(20,21)22;1-21(18,19)9-13(2-3-13)10-8-11(14)16-12(15-10)17-4-6-20-7-5-17;1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16/h8-10H,2-7,11H2,1H3,(H2,23,24);8H,2-7,9H2,1H3;5-6H,1-4H3,(H2,17,18).

What are the key properties of 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1077.38 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;5-[6-[1-(methylsulfonylmethyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 162167716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).