2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride

C22H23Br2ClFN7O — CID 73449375

About 2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride

2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 73449375) has the molecular formula C22H23Br2ClFN7O and a molecular weight of 615.73 g/mol. Its IUPAC name is 2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
• PubChem CID: 73449375
• Molecular Formula: C22H23Br2ClFN7O
• Molecular Weight: 615.73 g/mol
• Exact Mass: 613.00
• IUPAC Name: 2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
• SMILES: COc1c(Br)cc(Br)cc1C=NNc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1.Cl
• InChI: InChI=1S/C22H22Br2FN7O.ClH/c1-33-19-14(11-15(23)12-18(19)24)13-26-31-21-28-20(27-17-7-5-16(25)6-8-17)29-22(30-21)32-9-3-2-4-10-32;/h5-8,11-13H,2-4,9-10H2,1H3,(H2,27,28,29,30,31);1H
• InChIKey: JRLGZAQQWDITSI-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

The IUPAC name of 2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 73449375) is 2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride.

What is the SMILES notation for 2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

The canonical SMILES for 2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride is COc1c(Br)cc(Br)cc1C=NNc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1.Cl.

What is the InChIKey of 2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

The InChIKey is JRLGZAQQWDITSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2FN7O.ClH/c1-33-19-14(11-15(23)12-18(19)24)13-26-31-21-28-20(27-17-7-5-16(25)6-8-17)29-22(30-21)32-9-3-2-4-10-32;/h5-8,11-13H,2-4,9-10H2,1H3,(H2,27,28,29,30,31);1H.

What are the key properties of 2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride?

2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 615.73 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 73449375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).