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

C26H29ClN8O — CID 71598239

IUPAC4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCCc1ccc(Nc2nc(NCCNc3ccnc4cc(Cl)ccc34)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C26H29ClN8O/c1-2-18-3-6-20(7-4-18)31-25-32-24(33-26(34-25)35-13-15-36-16-14-35)30-12-11-29-22-9-10-28-23-17-19(27)5-8-21(22)23/h3-10,17H,2,11-16H2,1H3,(H,28,29)(H2,30,31,32,33,34)
InChIKeyVAHXWUOTQJWJHF-UHFFFAOYSA-N
MW505.03 g/mol
LogP4.74
Rot. Bonds9

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

4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 71598239) has the molecular formula C26H29ClN8O and a molecular weight of 505.03 g/mol. Its IUPAC name is 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-ethylphenyl)-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-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID71598239
Molecular FormulaC26H29ClN8O
Molecular Weight505.03 g/mol
Exact Mass504.22
IUPAC Name4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCCc1ccc(Nc2nc(NCCNc3ccnc4cc(Cl)ccc34)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C26H29ClN8O/c1-2-18-3-6-20(7-4-18)31-25-32-24(33-26(34-25)35-13-15-36-16-14-35)30-12-11-29-22-9-10-28-23-17-19(27)5-8-21(22)23/h3-10,17H,2,11-16H2,1H3,(H,28,29)(H2,30,31,32,33,34)
InChIKeyVAHXWUOTQJWJHF-UHFFFAOYSA-N
XLogP4.74
TPSA100.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.03
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-ethylphenyl)-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-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 71598239) is 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is CCc1ccc(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-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is VAHXWUOTQJWJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O/c1-2-18-3-6-20(7-4-18)31-25-32-24(33-26(34-25)35-13-15-36-16-14-35)30-12-11-29-22-9-10-28-23-17-19(27)5-8-21(22)23/h3-10,17H,2,11-16H2,1H3,(H,28,29)(H2,30,31,32,33,34).
What are the key properties of 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?
4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 505.03 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-N-(4-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71598239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).