4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C25H27ClN8O2 — CID 71598367

IUPAC4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NCCNc3ccnc4cc(Cl)ccc34)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C25H27ClN8O2/c1-35-19-5-3-18(4-6-19)30-24-31-23(32-25(33-24)34-12-14-36-15-13-34)29-11-10-28-21-8-9-27-22-16-17(26)2-7-20(21)22/h2-9,16H,10-15H2,1H3,(H,27,28)(H2,29,30,31,32,33)
InChIKeyJELWGCYPUDLHJQ-UHFFFAOYSA-N
MW507.00 g/mol
LogP4.19
Rot. Bonds9

About 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 71598367) has the molecular formula C25H27ClN8O2 and a molecular weight of 507.00 g/mol. Its IUPAC name is 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID71598367
Molecular FormulaC25H27ClN8O2
Molecular Weight507.00 g/mol
Exact Mass506.19
IUPAC Name4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(NCCNc3ccnc4cc(Cl)ccc34)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C25H27ClN8O2/c1-35-19-5-3-18(4-6-19)30-24-31-23(32-25(33-24)34-12-14-36-15-13-34)29-11-10-28-21-8-9-27-22-16-17(26)2-7-20(21)22/h2-9,16H,10-15H2,1H3,(H,27,28)(H2,29,30,31,32,33)
InChIKeyJELWGCYPUDLHJQ-UHFFFAOYSA-N
XLogP4.19
TPSA109.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.00
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 71598367) is 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(NCCNc3ccnc4cc(Cl)ccc34)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is JELWGCYPUDLHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O2/c1-35-19-5-3-18(4-6-19)30-24-31-23(32-25(33-24)34-12-14-36-15-13-34)29-11-10-28-21-8-9-27-22-16-17(26)2-7-20(21)22/h2-9,16H,10-15H2,1H3,(H,27,28)(H2,29,30,31,32,33).
What are the key properties of 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 507.00 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71598367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).