tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine

C46H60BClF2N14O6 — CID 158740138

About tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine

tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine (PubChem CID 158740138) has the molecular formula C46H60BClF2N14O6 and a molecular weight of 989.34 g/mol. Its IUPAC name is tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
• PubChem CID: 158740138
• Molecular Formula: C46H60BClF2N14O6
• Molecular Weight: 989.34 g/mol
• Exact Mass: 988.46
• IUPAC Name: tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
• SMILES: Cc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1CNC(=O)OC(C)(C)C.Cn1cc(Nc2ncnc(Cl)n2)cn1
• InChI: InChI=1S/C20H24FN7O2.C19H29BFNO4.C7H7ClN6/c1-12-6-15(16(21)7-13(12)8-22-19(29)30-20(2,3)4)17-23-11-24-18(27-17)26-14-9-25-28(5)10-14;1-12-9-14(20-25-18(5,6)19(7,8)26-20)15(21)10-13(12)11-22-16(23)24-17(2,3)4;1-14-3-5(2-11-14)12-7-10-4-9-6(8)13-7/h6-7,9-11H,8H2,1-5H3,(H,22,29)(H,23,24,26,27);9-10H,11H2,1-8H3,(H,22,23);2-4H,1H3,(H,9,10,12,13)
• InChIKey: IMEOJOYMSJPDMK-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 232.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.34
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	4
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 tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The IUPAC name of tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine (CID 158740138) is tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine is Cc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1CNC(=O)OC(C)(C)C.Cn1cc(Nc2ncnc(Cl)n2)cn1.

What is the InChIKey of tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The InChIKey is IMEOJOYMSJPDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O2.C19H29BFNO4.C7H7ClN6/c1-12-6-15(16(21)7-13(12)8-22-19(29)30-20(2,3)4)17-23-11-24-18(27-17)26-14-9-25-28(5)10-14;1-12-9-14(20-25-18(5,6)19(7,8)26-20)15(21)10-13(12)11-22-16(23)24-17(2,3)4;1-14-3-5(2-11-14)12-7-10-4-9-6(8)13-7/h6-7,9-11H,8H2,1-5H3,(H,22,29)(H,23,24,26,27);9-10H,11H2,1-8H3,(H,22,23);2-4H,1H3,(H,9,10,12,13).

What are the key properties of tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine has a molecular weight of 989.34 g/mol, XLogP of 7.95, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 158740138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).