4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine

C15H16ClN7 — CID 71508320

IUPAC4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine
SMILESNc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(N)n1
InChIInChI=1S/C15H16ClN7/c16-9-1-2-10-11(3-4-19-12(10)7-9)20-5-6-21-14-8-13(17)22-15(18)23-14/h1-4,7-8H,5-6H2,(H,19,20)(H5,17,18,21,22,23)
InChIKeyJOUMMFGRADYBQF-UHFFFAOYSA-N
MW329.80 g/mol
LogP2.37
Rot. Bonds5

About 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine

4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine (PubChem CID 71508320) has the molecular formula C15H16ClN7 and a molecular weight of 329.80 g/mol. Its IUPAC name is 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine
PubChem CID71508320
Molecular FormulaC15H16ClN7
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Name4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine
SMILESNc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(N)n1
InChIInChI=1S/C15H16ClN7/c16-9-1-2-10-11(3-4-19-12(10)7-9)20-5-6-21-14-8-13(17)22-15(18)23-14/h1-4,7-8H,5-6H2,(H,19,20)(H5,17,18,21,22,23)
InChIKeyJOUMMFGRADYBQF-UHFFFAOYSA-N
XLogP2.37
TPSA114.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 52.37
H-Bond Donors ≤ 54
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 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine (CID 71508320) is 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine is Nc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(N)n1.
What is the InChIKey of 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine?
The InChIKey is JOUMMFGRADYBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN7/c16-9-1-2-10-11(3-4-19-12(10)7-9)20-5-6-21-14-8-13(17)22-15(18)23-14/h1-4,7-8H,5-6H2,(H,19,20)(H5,17,18,21,22,23).
What are the key properties of 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine?
4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine has a molecular weight of 329.80 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 71508320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).