[3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol

C25H27ClN8O3 — CID 130261644

About [3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol

[3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol (PubChem CID 130261644) has the molecular formula C25H27ClN8O3 and a molecular weight of 523.00 g/mol. Its IUPAC name is [3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol.

Molecular Properties

• Compound Name: [3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol
• PubChem CID: 130261644
• Molecular Formula: C25H27ClN8O3
• Molecular Weight: 523.00 g/mol
• Exact Mass: 522.19
• IUPAC Name: [3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol
• SMILES: COc1cc(CO)cc(Nc2nc(NCNc3ccnc4cc(Cl)ccc34)nc(N3CCOCC3)n2)c1
• InChI: InChI=1S/C25H27ClN8O3/c1-36-19-11-16(14-35)10-18(13-19)30-24-31-23(32-25(33-24)34-6-8-37-9-7-34)29-15-28-21-4-5-27-22-12-17(26)2-3-20(21)22/h2-5,10-13,35H,6-9,14-15H2,1H3,(H,27,28)(H2,29,30,31,32,33)
• InChIKey: XXLVTKFMVXOXDL-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 129.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.00
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol?

The IUPAC name of [3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol (CID 130261644) is [3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol.

What is the SMILES notation for [3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol?

The canonical SMILES for [3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol is COc1cc(CO)cc(Nc2nc(NCNc3ccnc4cc(Cl)ccc34)nc(N3CCOCC3)n2)c1.

What is the InChIKey of [3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol?

The InChIKey is XXLVTKFMVXOXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O3/c1-36-19-11-16(14-35)10-18(13-19)30-24-31-23(32-25(33-24)34-6-8-37-9-7-34)29-15-28-21-4-5-27-22-12-17(26)2-3-20(21)22/h2-5,10-13,35H,6-9,14-15H2,1H3,(H,27,28)(H2,29,30,31,32,33).

What are the key properties of [3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol?

[3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol has a molecular weight of 523.00 g/mol, XLogP of 3.64, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[[(7-chloroquinolin-4-yl)amino]methylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]methanol is sourced from PubChem (CID 130261644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).