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

C26H36ClN9O2 — CID 46227112

IUPAC4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine
SMILESClc1ccc2c(NCCCNc3nc(NCCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1
InChIInChI=1S/C26H36ClN9O2/c27-20-3-4-21-22(5-9-29-23(21)19-20)28-6-1-7-30-24-32-25(31-8-2-10-35-11-15-37-16-12-35)34-26(33-24)36-13-17-38-18-14-36/h3-5,9,19H,1-2,6-8,10-18H2,(H,28,29)(H2,30,31,32,33,34)
InChIKeyFNFCITYSQYEOGG-UHFFFAOYSA-N
MW542.09 g/mol
LogP2.96
Rot. Bonds12

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

4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine (PubChem CID 46227112) has the molecular formula C26H36ClN9O2 and a molecular weight of 542.09 g/mol. Its IUPAC name is 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine
PubChem CID46227112
Molecular FormulaC26H36ClN9O2
Molecular Weight542.09 g/mol
Exact Mass541.27
IUPAC Name4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine
SMILESClc1ccc2c(NCCCNc3nc(NCCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1
InChIInChI=1S/C26H36ClN9O2/c27-20-3-4-21-22(5-9-29-23(21)19-20)28-6-1-7-30-24-32-25(31-8-2-10-35-11-15-37-16-12-35)34-26(33-24)36-13-17-38-18-14-36/h3-5,9,19H,1-2,6-8,10-18H2,(H,28,29)(H2,30,31,32,33,34)
InChIKeyFNFCITYSQYEOGG-UHFFFAOYSA-N
XLogP2.96
TPSA112.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.09
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine (CID 46227112) is 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine is Clc1ccc2c(NCCCNc3nc(NCCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1.
What is the InChIKey of 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is FNFCITYSQYEOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN9O2/c27-20-3-4-21-22(5-9-29-23(21)19-20)28-6-1-7-30-24-32-25(31-8-2-10-35-11-15-37-16-12-35)34-26(33-24)36-13-17-38-18-14-36/h3-5,9,19H,1-2,6-8,10-18H2,(H,28,29)(H2,30,31,32,33,34).
What are the key properties of 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine?
4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 542.09 g/mol, XLogP of 2.96, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46227112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).