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

C21H25ClN6O — CID 70682874

IUPACN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine
SMILESCc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCOCC2)n1
InChIInChI=1S/C21H25ClN6O/c1-15-13-20(27-21(26-15)28-9-11-29-12-10-28)25-7-2-6-23-18-5-8-24-19-14-16(22)3-4-17(18)19/h3-5,8,13-14H,2,6-7,9-12H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyXPWZATMSONQRLE-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.74
Rot. Bonds7

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

N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine (PubChem CID 70682874) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine
PubChem CID70682874
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine
SMILESCc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCOCC2)n1
InChIInChI=1S/C21H25ClN6O/c1-15-13-20(27-21(26-15)28-9-11-29-12-10-28)25-7-2-6-23-18-5-8-24-19-14-16(22)3-4-17(18)19/h3-5,8,13-14H,2,6-7,9-12H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyXPWZATMSONQRLE-UHFFFAOYSA-N
XLogP3.74
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.74
H-Bond Donors ≤ 52
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 N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine (CID 70682874) is N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine is Cc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCOCC2)n1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine?
The InChIKey is XPWZATMSONQRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-15-13-20(27-21(26-15)28-9-11-29-12-10-28)25-7-2-6-23-18-5-8-24-19-14-16(22)3-4-17(18)19/h3-5,8,13-14H,2,6-7,9-12H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine has a molecular weight of 412.93 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 70682874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).