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

C21H26ClN7 — CID 70689190

IUPACN-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
SMILESCc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C21H26ClN7/c1-15-13-20(27-21(26-15)29-11-9-28(2)10-12-29)25-8-7-24-18-5-6-23-19-14-16(22)3-4-17(18)19/h3-6,13-14H,7-12H2,1-2H3,(H,23,24)(H,25,26,27)
InChIKeyGUVDQXQRFSUMMA-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.26
Rot. Bonds6

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

N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 70689190) has the molecular formula C21H26ClN7 and a molecular weight of 411.94 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID70689190
Molecular FormulaC21H26ClN7
Molecular Weight411.94 g/mol
Exact Mass411.19
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
SMILESCc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C21H26ClN7/c1-15-13-20(27-21(26-15)29-11-9-28(2)10-12-29)25-8-7-24-18-5-6-23-19-14-16(22)3-4-17(18)19/h3-6,13-14H,7-12H2,1-2H3,(H,23,24)(H,25,26,27)
InChIKeyGUVDQXQRFSUMMA-UHFFFAOYSA-N
XLogP3.26
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.26
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]ethane-1,2-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine (CID 70689190) is N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine is Cc1cc(NCCNc2ccnc3cc(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]ethane-1,2-diamine?
The InChIKey is GUVDQXQRFSUMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7/c1-15-13-20(27-21(26-15)29-11-9-28(2)10-12-29)25-8-7-24-18-5-6-23-19-14-16(22)3-4-17(18)19/h3-6,13-14H,7-12H2,1-2H3,(H,23,24)(H,25,26,27).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine?
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 411.94 g/mol, XLogP of 3.26, 6 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]ethane-1,2-diamine is sourced from PubChem (CID 70689190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).