N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine

C42H49Cl2N13O — CID 126576296

IUPACN-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine
SMILESCc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(CCc3cc(NCCCNc4ccnc5cc(Cl)ccc45)nc(N4CCOCC4)n3)CC2)n1
InChIInChI=1S/C42H49Cl2N13O/c1-29-25-39(50-15-14-48-36-8-13-47-38-27-31(44)4-6-34(36)38)53-41(51-29)56-19-17-55(18-20-56)16-9-32-28-40(54-42(52-32)57-21-23-58-24-22-57)49-11-2-10-45-35-7-12-46-37-26-30(43)3-5-33(35)37/h3-8,12-13,25-28H,2,9-11,14-24H2,1H3,(H,45,46)(H,47,48)(H,49,52,54)(H,50,51,53)
InChIKeyJLOYVOQKVUGXFX-UHFFFAOYSA-N
MW822.85 g/mol
LogP6.62
Rot. Bonds16

About N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine (PubChem CID 126576296) has the molecular formula C42H49Cl2N13O and a molecular weight of 822.85 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine
PubChem CID126576296
Molecular FormulaC42H49Cl2N13O
Molecular Weight822.85 g/mol
Exact Mass821.36
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine
SMILESCc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(CCc3cc(NCCCNc4ccnc5cc(Cl)ccc45)nc(N4CCOCC4)n3)CC2)n1
InChIInChI=1S/C42H49Cl2N13O/c1-29-25-39(50-15-14-48-36-8-13-47-38-27-31(44)4-6-34(36)38)53-41(51-29)56-19-17-55(18-20-56)16-9-32-28-40(54-42(52-32)57-21-23-58-24-22-57)49-11-2-10-45-35-7-12-46-37-26-30(43)3-5-33(35)37/h3-8,12-13,25-28H,2,9-11,14-24H2,1H3,(H,45,46)(H,47,48)(H,49,52,54)(H,50,51,53)
InChIKeyJLOYVOQKVUGXFX-UHFFFAOYSA-N
XLogP6.62
TPSA144.41 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.85
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine (CID 126576296) is N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine is Cc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(CCc3cc(NCCCNc4ccnc5cc(Cl)ccc45)nc(N4CCOCC4)n3)CC2)n1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine?
The InChIKey is JLOYVOQKVUGXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49Cl2N13O/c1-29-25-39(50-15-14-48-36-8-13-47-38-27-31(44)4-6-34(36)38)53-41(51-29)56-19-17-55(18-20-56)16-9-32-28-40(54-42(52-32)57-21-23-58-24-22-57)49-11-2-10-45-35-7-12-46-37-26-30(43)3-5-33(35)37/h3-8,12-13,25-28H,2,9-11,14-24H2,1H3,(H,45,46)(H,47,48)(H,49,52,54)(H,50,51,53).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine has a molecular weight of 822.85 g/mol, XLogP of 6.62, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-[6-[2-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethyl]-2-morpholin-4-ylpyrimidin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 126576296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).