6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate

C43H64Cl2N14O4 — CID 158863825

About 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate

6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate (PubChem CID 158863825) has the molecular formula C43H64Cl2N14O4 and a molecular weight of 911.98 g/mol. Its IUPAC name is 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate
• PubChem CID: 158863825
• Molecular Formula: C43H64Cl2N14O4
• Molecular Weight: 911.98 g/mol
• Exact Mass: 910.46
• IUPAC Name: 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate
• SMILES: COc1ccc(Nc2nc(NCCN)nc(NC3CCCCCC3)n2)cc1Cl.COc1ccc(Nc2nc(NCCNC(=O)OC(C)(C)C)nc(NC3CCCCCC3)n2)cc1Cl
• InChI: InChI=1S/C24H36ClN7O3.C19H28ClN7O/c1-24(2,3)35-23(33)27-14-13-26-20-30-21(28-16-9-7-5-6-8-10-16)32-22(31-20)29-17-11-12-19(34-4)18(25)15-17;1-28-16-9-8-14(12-15(16)20)24-19-26-17(22-11-10-21)25-18(27-19)23-13-6-4-2-3-5-7-13/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,27,33)(H3,26,28,29,30,31,32);8-9,12-13H,2-7,10-11,21H2,1H3,(H3,22,23,24,25,26,27)
• InChIKey: JAYZIUNQDZFUGV-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 232.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	911.98
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate?

The IUPAC name of 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate (CID 158863825) is 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate.

What is the SMILES notation for 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate?

The canonical SMILES for 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate is COc1ccc(Nc2nc(NCCN)nc(NC3CCCCCC3)n2)cc1Cl.COc1ccc(Nc2nc(NCCNC(=O)OC(C)(C)C)nc(NC3CCCCCC3)n2)cc1Cl.

What is the InChIKey of 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate?

The InChIKey is JAYZIUNQDZFUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN7O3.C19H28ClN7O/c1-24(2,3)35-23(33)27-14-13-26-20-30-21(28-16-9-7-5-6-8-10-16)32-22(31-20)29-17-11-12-19(34-4)18(25)15-17;1-28-16-9-8-14(12-15(16)20)24-19-26-17(22-11-10-21)25-18(27-19)23-13-6-4-2-3-5-7-13/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,27,33)(H3,26,28,29,30,31,32);8-9,12-13H,2-7,10-11,21H2,1H3,(H3,22,23,24,25,26,27).

What are the key properties of 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate?

6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate has a molecular weight of 911.98 g/mol, XLogP of 9.13, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4,6-triamine;tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 158863825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).