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

C20H17Cl2N7 — CID 46227648

IUPAC6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESClc1ccc2cc(NCCNc3nc(Cl)nc(Nc4ccccc4)n3)cnc2c1
InChIInChI=1S/C20H17Cl2N7/c21-14-7-6-13-10-16(12-25-17(13)11-14)23-8-9-24-19-27-18(22)28-20(29-19)26-15-4-2-1-3-5-15/h1-7,10-12,23H,8-9H2,(H2,24,26,27,28,29)
InChIKeyWCJNTQFYEAANQM-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.99
Rot. Bonds7

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

6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 46227648) has the molecular formula C20H17Cl2N7 and a molecular weight of 426.31 g/mol. Its IUPAC name is 6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID46227648
Molecular FormulaC20H17Cl2N7
Molecular Weight426.31 g/mol
Exact Mass425.09
IUPAC Name6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESClc1ccc2cc(NCCNc3nc(Cl)nc(Nc4ccccc4)n3)cnc2c1
InChIInChI=1S/C20H17Cl2N7/c21-14-7-6-13-10-16(12-25-17(13)11-14)23-8-9-24-19-27-18(22)28-20(29-19)26-15-4-2-1-3-5-15/h1-7,10-12,23H,8-9H2,(H2,24,26,27,28,29)
InChIKeyWCJNTQFYEAANQM-UHFFFAOYSA-N
XLogP4.99
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 46227648) is 6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Clc1ccc2cc(NCCNc3nc(Cl)nc(Nc4ccccc4)n3)cnc2c1.
What is the InChIKey of 6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is WCJNTQFYEAANQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N7/c21-14-7-6-13-10-16(12-25-17(13)11-14)23-8-9-24-19-27-18(22)28-20(29-19)26-15-4-2-1-3-5-15/h1-7,10-12,23H,8-9H2,(H2,24,26,27,28,29).
What are the key properties of 6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 426.31 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[2-[(7-chloroquinolin-3-yl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46227648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).