tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine

C52H68BClF2N14O6 — CID 161363239

About tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine

tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine (PubChem CID 161363239) has the molecular formula C52H68BClF2N14O6 and a molecular weight of 1069.47 g/mol. Its IUPAC name is tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
• PubChem CID: 161363239
• Molecular Formula: C52H68BClF2N14O6
• Molecular Weight: 1069.47 g/mol
• Exact Mass: 1068.52
• IUPAC Name: tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCCc2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc21.Cn1cc(Nc2ncnc(-c3cc4c(cc3F)[C@H](NC(=O)OC(C)(C)C)CCCC4)n2)cn1.Cn1cc(Nc2ncnc(Cl)n2)cn1
• InChI: InChI=1S/C23H28FN7O2.C22H33BFNO4.C7H7ClN6/c1-23(2,3)33-22(32)29-19-8-6-5-7-14-9-17(18(24)10-16(14)19)20-25-13-26-21(30-20)28-15-11-27-31(4)12-15;1-20(2,3)27-19(26)25-18-11-9-8-10-14-12-16(17(24)13-15(14)18)23-28-21(4,5)22(6,7)29-23;1-14-3-5(2-11-14)12-7-10-4-9-6(8)13-7/h9-13,19H,5-8H2,1-4H3,(H,29,32)(H,25,26,28,30);12-13,18H,8-11H2,1-7H3,(H,25,26);2-4H,1H3,(H,9,10,12,13)/t19-;18-;/m11./s1
• InChIKey: VPLVNMPGRDBTFV-YFWBCSABSA-N
• XLogP: 9.87
• TPSA: 232.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.47
LogP ≤ 5	9.87
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-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The IUPAC name of tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine (CID 161363239) is tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine is CC(C)(C)OC(=O)N[C@@H]1CCCCc2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc21.Cn1cc(Nc2ncnc(-c3cc4c(cc3F)[C@H](NC(=O)OC(C)(C)C)CCCC4)n2)cn1.Cn1cc(Nc2ncnc(Cl)n2)cn1.

What is the InChIKey of tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The InChIKey is VPLVNMPGRDBTFV-YFWBCSABSA-N. The full InChI is InChI=1S/C23H28FN7O2.C22H33BFNO4.C7H7ClN6/c1-23(2,3)33-22(32)29-19-8-6-5-7-14-9-17(18(24)10-16(14)19)20-25-13-26-21(30-20)28-15-11-27-31(4)12-15;1-20(2,3)27-19(26)25-18-11-9-8-10-14-12-16(17(24)13-15(14)18)23-28-21(4,5)22(6,7)29-23;1-14-3-5(2-11-14)12-7-10-4-9-6(8)13-7/h9-13,19H,5-8H2,1-4H3,(H,29,32)(H,25,26,28,30);12-13,18H,8-11H2,1-7H3,(H,25,26);2-4H,1H3,(H,9,10,12,13)/t19-;18-;/m11./s1.

What are the key properties of tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine has a molecular weight of 1069.47 g/mol, XLogP of 9.87, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-3-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 161363239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).