N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine

C22H27ClN6 — CID 70684938

IUPACN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine
SMILESCc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCCCC2)n1
InChIInChI=1S/C22H27ClN6/c1-16-14-21(28-22(27-16)29-12-3-2-4-13-29)26-10-5-9-24-19-8-11-25-20-15-17(23)6-7-18(19)20/h6-8,11,14-15H,2-5,9-10,12-13H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyOIYQFDLLDHDDKO-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.89
Rot. Bonds7

About N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine (PubChem CID 70684938) has the molecular formula C22H27ClN6 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine
PubChem CID70684938
Molecular FormulaC22H27ClN6
Molecular Weight410.95 g/mol
Exact Mass410.20
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine
SMILESCc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCCCC2)n1
InChIInChI=1S/C22H27ClN6/c1-16-14-21(28-22(27-16)29-12-3-2-4-13-29)26-10-5-9-24-19-8-11-25-20-15-17(23)6-7-18(19)20/h6-8,11,14-15H,2-5,9-10,12-13H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyOIYQFDLLDHDDKO-UHFFFAOYSA-N
XLogP4.89
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.89
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'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine (CID 70684938) is N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine is Cc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCCCC2)n1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine?
The InChIKey is OIYQFDLLDHDDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6/c1-16-14-21(28-22(27-16)29-12-3-2-4-13-29)26-10-5-9-24-19-8-11-25-20-15-17(23)6-7-18(19)20/h6-8,11,14-15H,2-5,9-10,12-13H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine has a molecular weight of 410.95 g/mol, XLogP of 4.89, 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'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 70684938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).