N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine

C22H28ClN7 — CID 70684940

IUPACN-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine
SMILESCc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H28ClN7/c1-16-14-21(28-22(27-16)30-12-10-29(2)11-13-30)26-8-3-7-24-19-6-9-25-20-15-17(23)4-5-18(19)20/h4-6,9,14-15H,3,7-8,10-13H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyVIABYINYYZWVRL-UHFFFAOYSA-N
MW425.97 g/mol
LogP3.65
Rot. Bonds7

About N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine (PubChem CID 70684940) has the molecular formula C22H28ClN7 and a molecular weight of 425.97 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine
PubChem CID70684940
Molecular FormulaC22H28ClN7
Molecular Weight425.97 g/mol
Exact Mass425.21
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine
SMILESCc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H28ClN7/c1-16-14-21(28-22(27-16)30-12-10-29(2)11-13-30)26-8-3-7-24-19-6-9-25-20-15-17(23)4-5-18(19)20/h4-6,9,14-15H,3,7-8,10-13H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyVIABYINYYZWVRL-UHFFFAOYSA-N
XLogP3.65
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.97
LogP ≤ 53.65
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]propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine (CID 70684940) is N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine is Cc1cc(NCCCNc2ccnc3cc(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]propane-1,3-diamine?
The InChIKey is VIABYINYYZWVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7/c1-16-14-21(28-22(27-16)30-12-10-29(2)11-13-30)26-8-3-7-24-19-6-9-25-20-15-17(23)4-5-18(19)20/h4-6,9,14-15H,3,7-8,10-13H2,1-2H3,(H,24,25)(H,26,27,28).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine has a molecular weight of 425.97 g/mol, XLogP of 3.65, 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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 70684940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).