buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine

C27H25ClF3N7 — CID 170974284

IUPACbuta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESC=CC=C.FC(F)(F)c1cc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)nc(Nc2ccncc2)n1
InChIInChI=1S/C23H19ClF3N7.C4H6/c24-15-1-2-17-18(13-15)29-8-5-19(17)33-9-11-34(12-10-33)21-14-20(23(25,26)27)31-22(32-21)30-16-3-6-28-7-4-16;1-3-4-2/h1-8,13-14H,9-12H2,(H,28,30,31,32);3-4H,1-2H2
InChIKeyLXINTBBNPPCHRU-UHFFFAOYSA-N
MW539.99 g/mol
LogP6.52
Rot. Bonds5

About buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine

buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170974284) has the molecular formula C27H25ClF3N7 and a molecular weight of 539.99 g/mol. Its IUPAC name is buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Namebuta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170974284
Molecular FormulaC27H25ClF3N7
Molecular Weight539.99 g/mol
Exact Mass539.18
IUPAC Namebuta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESC=CC=C.FC(F)(F)c1cc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)nc(Nc2ccncc2)n1
InChIInChI=1S/C23H19ClF3N7.C4H6/c24-15-1-2-17-18(13-15)29-8-5-19(17)33-9-11-34(12-10-33)21-14-20(23(25,26)27)31-22(32-21)30-16-3-6-28-7-4-16;1-3-4-2/h1-8,13-14H,9-12H2,(H,28,30,31,32);3-4H,1-2H2
InChIKeyLXINTBBNPPCHRU-UHFFFAOYSA-N
XLogP6.52
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.99
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 170974361
4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(4-fluorophenyl)-6-methylpyrimidin-2-amine
CID 127051589
7-chloro-4-[4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]quinoline
CID 170974269
4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine
CID 127052761
N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
CID 155809149
N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
CID 155808671
4-(7-chloroquinolin-4-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 21101797
4-(4-benzylpiperazin-1-yl)-7-chloroquinoline
CID 9114059
7-chloro-4-[4-[3-[4-[3-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]propyl]piperazin-1-yl]quinoline
CID 11840452
7-chloro-4-(4-imidazol-1-ylpiperidin-1-yl)quinoline
CID 133301044
7-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinoline
CID 133401314
4-[4,8-bis(7-chloroquinolin-4-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]-7-chloroquinoline
CID 10747137

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine (CID 170974284) is buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine is C=CC=C.FC(F)(F)c1cc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)nc(Nc2ccncc2)n1.
What is the InChIKey of buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LXINTBBNPPCHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N7.C4H6/c24-15-1-2-17-18(13-15)29-8-5-19(17)33-9-11-34(12-10-33)21-14-20(23(25,26)27)31-22(32-21)30-16-3-6-28-7-4-16;1-3-4-2/h1-8,13-14H,9-12H2,(H,28,30,31,32);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine?
buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 539.99 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170974284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).