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

C23H27ClF3N7 — CID 155808671

IUPACN-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
SMILESCCN1CCN(c2cc(C(F)(F)F)nc(NCCCNc3ccnc4cc(Cl)ccc34)n2)CC1
InChIInChI=1S/C23H27ClF3N7/c1-2-33-10-12-34(13-11-33)21-15-20(23(25,26)27)31-22(32-21)30-8-3-7-28-18-6-9-29-19-14-16(24)4-5-17(18)19/h4-6,9,14-15H,2-3,7-8,10-13H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyOSICCMNMNJQBTQ-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.75
Rot. Bonds8

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

N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 155808671) has the molecular formula C23H27ClF3N7 and a molecular weight of 493.97 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
PubChem CID155808671
Molecular FormulaC23H27ClF3N7
Molecular Weight493.97 g/mol
Exact Mass493.20
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
SMILESCCN1CCN(c2cc(C(F)(F)F)nc(NCCCNc3ccnc4cc(Cl)ccc34)n2)CC1
InChIInChI=1S/C23H27ClF3N7/c1-2-33-10-12-34(13-11-33)21-15-20(23(25,26)27)31-22(32-21)30-8-3-7-28-18-6-9-29-19-14-16(24)4-5-17(18)19/h4-6,9,14-15H,2-3,7-8,10-13H2,1H3,(H,28,29)(H,30,31,32)
InChIKeyOSICCMNMNJQBTQ-UHFFFAOYSA-N
XLogP4.75
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.75
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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Related Compounds

N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
CID 155809149
7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine
CID 46240744
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
CID 127050646
N-(7-chloroquinolin-4-yl)-N'-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]propane-1,3-diamine;N-(7-chloroquinolin-4-yl)-N'-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]propane-1,3-diamine;N-(7-chloroquinolin-4-yl)-N'-(4-morpholin-4-ylpyrimidin-2-yl)propane-1,3-diamine;N-(7-chloroquinolin-4-yl)-N'-(4-piperidin-1-ylpyrimidin-2-yl)propane-1,3-diamine
CID 163681352
7-chloro-N-[3-[2-(4-ethylpiperazin-1-yl)quinazolin-4-yl]propyl]quinolin-4-amine
CID 157192844
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
CID 11112538
4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 170974361
N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine
CID 166938455
4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-yl-2-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine
CID 46227112
7-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]quinolin-4-amine
CID 46241896
7-chloro-N-[2-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]quinolin-4-amine;7-chloro-N-[2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]quinolin-4-amine;7-chloro-N-[3-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]quinolin-4-amine;7-chloro-N-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]quinolin-4-amine;7-chloro-N-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]quinolin-4-amine
CID 159320495

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine (CID 155808671) is N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine is CCN1CCN(c2cc(C(F)(F)F)nc(NCCCNc3ccnc4cc(Cl)ccc34)n2)CC1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is OSICCMNMNJQBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N7/c1-2-33-10-12-34(13-11-33)21-15-20(23(25,26)27)31-22(32-21)30-8-3-7-28-18-6-9-29-19-14-16(24)4-5-17(18)19/h4-6,9,14-15H,2-3,7-8,10-13H2,1H3,(H,28,29)(H,30,31,32).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 493.97 g/mol, XLogP of 4.75, 8 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'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 155808671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).