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

C46H62BClN14O6 — CID 158194725

About tert-butyl N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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 158194725) has the molecular formula C46H62BClN14O6 and a molecular weight of 953.36 g/mol. Its IUPAC name is tert-butyl N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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: 158194725
• Molecular Formula: C46H62BClN14O6
• Molecular Weight: 953.36 g/mol
• Exact Mass: 952.48
• IUPAC Name: tert-butyl N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Cn1cc(Nc2ncnc(Cl)n2)cn1
• InChI: InChI=1S/C20H25N7O2.C19H30BNO4.C7H7ClN6/c1-13-8-14(6-7-15(13)9-21-19(28)29-20(2,3)4)17-22-12-23-18(26-17)25-16-10-24-27(5)11-16;1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-14-3-5(2-11-14)12-7-10-4-9-6(8)13-7/h6-8,10-12H,9H2,1-5H3,(H,21,28)(H,22,23,25,26);9-11H,12H2,1-8H3,(H,21,22);2-4H,1H3,(H,9,10,12,13)
• InChIKey: GAEZACIPYSCFJS-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 232.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.36
LogP ≤ 5	7.67
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-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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 158194725) is tert-butyl N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Cn1cc(Nc2ncnc(Cl)n2)cn1.

What is the InChIKey of tert-butyl N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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 GAEZACIPYSCFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2.C19H30BNO4.C7H7ClN6/c1-13-8-14(6-7-15(13)9-21-19(28)29-20(2,3)4)17-22-12-23-18(26-17)25-16-10-24-27(5)11-16;1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-14-3-5(2-11-14)12-7-10-4-9-6(8)13-7/h6-8,10-12H,9H2,1-5H3,(H,21,28)(H,22,23,25,26);9-11H,12H2,1-8H3,(H,21,22);2-4H,1H3,(H,9,10,12,13).

What are the key properties of tert-butyl N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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 953.36 g/mol, XLogP of 7.67, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[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 158194725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).