N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine

C21H25ClN6 — CID 71736286

IUPACN-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine
SMILESClc1ccc2c(NCCCNc3ccnc(N4CCCCC4)n3)ccnc2c1
InChIInChI=1S/C21H25ClN6/c22-16-5-6-17-18(7-11-24-19(17)15-16)23-9-4-10-25-20-8-12-26-21(27-20)28-13-2-1-3-14-28/h5-8,11-12,15H,1-4,9-10,13-14H2,(H,23,24)(H,25,26,27)
InChIKeyQBKYEWYSJJNGEU-UHFFFAOYSA-N
MW396.93 g/mol
LogP4.58
Rot. Bonds7

About N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine (PubChem CID 71736286) has the molecular formula C21H25ClN6 and a molecular weight of 396.93 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine
PubChem CID71736286
Molecular FormulaC21H25ClN6
Molecular Weight396.93 g/mol
Exact Mass396.18
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine
SMILESClc1ccc2c(NCCCNc3ccnc(N4CCCCC4)n3)ccnc2c1
InChIInChI=1S/C21H25ClN6/c22-16-5-6-17-18(7-11-24-19(17)15-16)23-9-4-10-25-20-8-12-26-21(27-20)28-13-2-1-3-14-28/h5-8,11-12,15H,1-4,9-10,13-14H2,(H,23,24)(H,25,26,27)
InChIKeyQBKYEWYSJJNGEU-UHFFFAOYSA-N
XLogP4.58
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine (CID 71736286) is N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine is Clc1ccc2c(NCCCNc3ccnc(N4CCCCC4)n3)ccnc2c1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine?
The InChIKey is QBKYEWYSJJNGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6/c22-16-5-6-17-18(7-11-24-19(17)15-16)23-9-4-10-25-20-8-12-26-21(27-20)28-13-2-1-3-14-28/h5-8,11-12,15H,1-4,9-10,13-14H2,(H,23,24)(H,25,26,27).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine has a molecular weight of 396.93 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-(2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 71736286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).