4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine

C24H18ClF5N6 — CID 170974361

IUPAC4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1cccc(F)c1Nc1nc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H18ClF5N6/c25-14-4-5-15-18(12-14)31-7-6-19(15)35-8-10-36(11-9-35)21-13-20(24(28,29)30)32-23(33-21)34-22-16(26)2-1-3-17(22)27/h1-7,12-13H,8-11H2,(H,32,33,34)
InChIKeyLEPZYHITWAOFIX-UHFFFAOYSA-N
MW520.89 g/mol
LogP6.05
Rot. Bonds4

About 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine

4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170974361) has the molecular formula C24H18ClF5N6 and a molecular weight of 520.89 g/mol. Its IUPAC name is 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170974361
Molecular FormulaC24H18ClF5N6
Molecular Weight520.89 g/mol
Exact Mass520.12
IUPAC Name4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1cccc(F)c1Nc1nc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C24H18ClF5N6/c25-14-4-5-15-18(12-14)31-7-6-19(15)35-8-10-36(11-9-35)21-13-20(24(28,29)30)32-23(33-21)34-22-16(26)2-1-3-17(22)27/h1-7,12-13H,8-11H2,(H,32,33,34)
InChIKeyLEPZYHITWAOFIX-UHFFFAOYSA-N
XLogP6.05
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.89
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

buta-1,3-diene;4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine
CID 170974284
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-(4-fluorophenyl)-6-methylpyrimidin-2-amine
CID 127051589
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-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(3,5-dimethoxyphenyl)-6-methylpyrimidin-2-amine
CID 127052761
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
4-(4-benzylpiperazin-1-yl)-N-(2,6-difluorophenyl)pyrimidin-2-amine
CID 112896317
N-(2,6-difluorophenyl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112898325
7-chloro-4-(2H-pyrimidin-1-yl)quinoline
CID 66921299
7-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinoline
CID 133401314

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 170974361) is 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine is Fc1cccc(F)c1Nc1nc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LEPZYHITWAOFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF5N6/c25-14-4-5-15-18(12-14)31-7-6-19(15)35-8-10-36(11-9-35)21-13-20(24(28,29)30)32-23(33-21)34-22-16(26)2-1-3-17(22)27/h1-7,12-13H,8-11H2,(H,32,33,34).
What are the key properties of 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 520.89 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2,6-difluorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170974361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).