N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine

C25H34ClN7 — CID 70684941

IUPACN-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine
SMILESCc1cc(NCCCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C25H34ClN7/c1-19-17-24(31-25(30-19)33-15-13-32(2)14-16-33)29-11-6-4-3-5-10-27-22-9-12-28-23-18-20(26)7-8-21(22)23/h7-9,12,17-18H,3-6,10-11,13-16H2,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyCRVUJSOSFHNJCD-UHFFFAOYSA-N
MW468.05 g/mol
LogP4.82
Rot. Bonds10

About N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine

N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine (PubChem CID 70684941) has the molecular formula C25H34ClN7 and a molecular weight of 468.05 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine
PubChem CID70684941
Molecular FormulaC25H34ClN7
Molecular Weight468.05 g/mol
Exact Mass467.26
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine
SMILESCc1cc(NCCCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C25H34ClN7/c1-19-17-24(31-25(30-19)33-15-13-32(2)14-16-33)29-11-6-4-3-5-10-27-22-9-12-28-23-18-20(26)7-8-21(22)23/h7-9,12,17-18H,3-6,10-11,13-16H2,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyCRVUJSOSFHNJCD-UHFFFAOYSA-N
XLogP4.82
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.05
LogP ≤ 54.82
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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine (CID 70684941) is N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine is Cc1cc(NCCCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine?
The InChIKey is CRVUJSOSFHNJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7/c1-19-17-24(31-25(30-19)33-15-13-32(2)14-16-33)29-11-6-4-3-5-10-27-22-9-12-28-23-18-20(26)7-8-21(22)23/h7-9,12,17-18H,3-6,10-11,13-16H2,1-2H3,(H,27,28)(H,29,30,31).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine?
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine has a molecular weight of 468.05 g/mol, XLogP of 4.82, 10 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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]hexane-1,6-diamine is sourced from PubChem (CID 70684941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).