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

C17H20ClN7 — CID 71508322

IUPAC4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine
SMILESNc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(N)n1
InChIInChI=1S/C17H20ClN7/c18-11-3-4-12-13(5-8-22-14(12)9-11)21-6-1-2-7-23-16-10-15(19)24-17(20)25-16/h3-5,8-10H,1-2,6-7H2,(H,21,22)(H5,19,20,23,24,25)
InChIKeySWWZTVKMVRSWMG-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.15
Rot. Bonds7

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

4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine (PubChem CID 71508322) has the molecular formula C17H20ClN7 and a molecular weight of 357.85 g/mol. Its IUPAC name is 4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine
PubChem CID71508322
Molecular FormulaC17H20ClN7
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC Name4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine
SMILESNc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(N)n1
InChIInChI=1S/C17H20ClN7/c18-11-3-4-12-13(5-8-22-14(12)9-11)21-6-1-2-7-23-16-10-15(19)24-17(20)25-16/h3-5,8-10H,1-2,6-7H2,(H,21,22)(H5,19,20,23,24,25)
InChIKeySWWZTVKMVRSWMG-UHFFFAOYSA-N
XLogP3.15
TPSA114.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.15
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-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine (CID 71508322) is 4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine is Nc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(N)n1.
What is the InChIKey of 4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine?
The InChIKey is SWWZTVKMVRSWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7/c18-11-3-4-12-13(5-8-22-14(12)9-11)21-6-1-2-7-23-16-10-15(19)24-17(20)25-16/h3-5,8-10H,1-2,6-7H2,(H,21,22)(H5,19,20,23,24,25).
What are the key properties of 4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine?
4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine has a molecular weight of 357.85 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 71508322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).