N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine

C24H32ClN7 — CID 70697504

IUPACN-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine
SMILESCCN1CCN(c2nc(C)cc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)CC1
InChIInChI=1S/C24H32ClN7/c1-3-31-12-14-32(15-13-31)24-29-18(2)16-23(30-24)28-10-5-4-9-26-21-8-11-27-22-17-19(25)6-7-20(21)22/h6-8,11,16-17H,3-5,9-10,12-15H2,1-2H3,(H,26,27)(H,28,29,30)
InChIKeyHTBYSOBOQYGZJV-UHFFFAOYSA-N
MW454.02 g/mol
LogP4.43
Rot. Bonds9

About N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine

N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine (PubChem CID 70697504) has the molecular formula C24H32ClN7 and a molecular weight of 454.02 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine
PubChem CID70697504
Molecular FormulaC24H32ClN7
Molecular Weight454.02 g/mol
Exact Mass453.24
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine
SMILESCCN1CCN(c2nc(C)cc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)CC1
InChIInChI=1S/C24H32ClN7/c1-3-31-12-14-32(15-13-31)24-29-18(2)16-23(30-24)28-10-5-4-9-26-21-8-11-27-22-17-19(25)6-7-20(21)22/h6-8,11,16-17H,3-5,9-10,12-15H2,1-2H3,(H,26,27)(H,28,29,30)
InChIKeyHTBYSOBOQYGZJV-UHFFFAOYSA-N
XLogP4.43
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 54.43
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'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine (CID 70697504) is N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine is CCN1CCN(c2nc(C)cc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)CC1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine?
The InChIKey is HTBYSOBOQYGZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN7/c1-3-31-12-14-32(15-13-31)24-29-18(2)16-23(30-24)28-10-5-4-9-26-21-8-11-27-22-17-19(25)6-7-20(21)22/h6-8,11,16-17H,3-5,9-10,12-15H2,1-2H3,(H,26,27)(H,28,29,30).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine?
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine has a molecular weight of 454.02 g/mol, XLogP of 4.43, 9 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'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]butane-1,4-diamine is sourced from PubChem (CID 70697504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).