N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

C52H52BClF6N14O4S2 — CID 158873785

About N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 158873785) has the molecular formula C52H52BClF6N14O4S2 and a molecular weight of 1161.47 g/mol. Its IUPAC name is N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 158873785
• Molecular Formula: C52H52BClF6N14O4S2
• Molecular Weight: 1161.47 g/mol
• Exact Mass: 1160.34
• IUPAC Name: N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-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.Clc1cc(Nc2nc(-c3ccccc3)cs2)nc(N2CCOCC2)n1.Nc1cc(C(F)(F)F)c(-c2cc(Nc3nc(-c4ccccc4)cs3)nc(N3CCOCC3)n2)cn1
• InChI: InChI=1S/C23H20F3N7OS.C17H16ClN5OS.C12H16BF3N2O2/c24-23(25,26)16-10-19(27)28-12-15(16)17-11-20(31-21(29-17)33-6-8-34-9-7-33)32-22-30-18(13-35-22)14-4-2-1-3-5-14;18-14-10-15(21-16(20-14)23-6-8-24-9-7-23)22-17-19-13(11-25-17)12-4-2-1-3-5-12;1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16/h1-5,10-13H,6-9H2,(H2,27,28)(H,29,30,31,32);1-5,10-11H,6-9H2,(H,19,20,21,22);5-6H,1-4H3,(H2,17,18)
• InChIKey: JCEFYBWDKQEAOC-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 222.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.47
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (CID 158873785) is N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-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 N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-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.Clc1cc(Nc2nc(-c3ccccc3)cs2)nc(N2CCOCC2)n1.Nc1cc(C(F)(F)F)c(-c2cc(Nc3nc(-c4ccccc4)cs3)nc(N3CCOCC3)n2)cn1.

What is the InChIKey of N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

The InChIKey is JCEFYBWDKQEAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7OS.C17H16ClN5OS.C12H16BF3N2O2/c24-23(25,26)16-10-19(27)28-12-15(16)17-11-20(31-21(29-17)33-6-8-34-9-7-33)32-22-30-18(13-35-22)14-4-2-1-3-5-14;18-14-10-15(21-16(20-14)23-6-8-24-9-7-23)22-17-19-13(11-25-17)12-4-2-1-3-5-12;1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16/h1-5,10-13H,6-9H2,(H2,27,28)(H,29,30,31,32);1-5,10-11H,6-9H2,(H,19,20,21,22);5-6H,1-4H3,(H2,17,18).

What are the key properties of N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1161.47 g/mol, XLogP of 10.66, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine;N-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 158873785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).