4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol

C26H25ClN6O2 — CID 134108210

About 4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol

4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol (PubChem CID 134108210) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is 4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol.

Molecular Properties

• Compound Name: 4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol
• PubChem CID: 134108210
• Molecular Formula: C26H25ClN6O2
• Molecular Weight: 488.98 g/mol
• Exact Mass: 488.17
• IUPAC Name: 4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol
• SMILES: COc1cccc(CNc2nc(Nc3cc(Cl)ccc3O)nc(NC3Cc4ccccc4C3)n2)c1
• InChI: InChI=1S/C26H25ClN6O2/c1-35-21-8-4-5-16(11-21)15-28-24-31-25(29-20-12-17-6-2-3-7-18(17)13-20)33-26(32-24)30-22-14-19(27)9-10-23(22)34/h2-11,14,20,34H,12-13,15H2,1H3,(H3,28,29,30,31,32,33)
• InChIKey: NYTCQIBIMUSECM-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 104.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.98
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol?

The IUPAC name of 4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol (CID 134108210) is 4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol.

What is the SMILES notation for 4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol?

The canonical SMILES for 4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol is COc1cccc(CNc2nc(Nc3cc(Cl)ccc3O)nc(NC3Cc4ccccc4C3)n2)c1.

What is the InChIKey of 4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol?

The InChIKey is NYTCQIBIMUSECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-35-21-8-4-5-16(11-21)15-28-24-31-25(29-20-12-17-6-2-3-7-18(17)13-20)33-26(32-24)30-22-14-19(27)9-10-23(22)34/h2-11,14,20,34H,12-13,15H2,1H3,(H3,28,29,30,31,32,33).

What are the key properties of 4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol?

4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol has a molecular weight of 488.98 g/mol, XLogP of 5.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[4-(2,3-dihydro-1H-inden-2-ylamino)-6-[(3-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenol is sourced from PubChem (CID 134108210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).