4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine

C52H65Cl3F2N8 — CID 157315051

IUPAC4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine
SMILESCC(C)(C)NC1CCNCC1.Cc1cc(F)cc2c(Cl)cc(NCc3ccc(Cl)cc3)nc12.Cc1cc(F)cc2c(N3CCC(NC(C)(C)C)CC3)cc(NCc3ccc(Cl)cc3)nc12
InChIInChI=1S/C26H32ClFN4.C17H13Cl2FN2.C9H20N2/c1-17-13-20(28)14-22-23(32-11-9-21(10-12-32)31-26(2,3)4)15-24(30-25(17)22)29-16-18-5-7-19(27)8-6-18;1-10-6-13(20)7-14-15(19)8-16(22-17(10)14)21-9-11-2-4-12(18)5-3-11;1-9(2,3)11-8-4-6-10-7-5-8/h5-8,13-15,21,31H,9-12,16H2,1-4H3,(H,29,30);2-8H,9H2,1H3,(H,21,22);8,10-11H,4-7H2,1-3H3
InChIKeyBDMLTRYXUBMPEQ-UHFFFAOYSA-N
MW946.50 g/mol
LogP13.03
Rot. Bonds9

About 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine

4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine (PubChem CID 157315051) has the molecular formula C52H65Cl3F2N8 and a molecular weight of 946.50 g/mol. Its IUPAC name is 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine.

Molecular Properties

Compound Name4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine
PubChem CID157315051
Molecular FormulaC52H65Cl3F2N8
Molecular Weight946.50 g/mol
Exact Mass944.44
IUPAC Name4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine
SMILESCC(C)(C)NC1CCNCC1.Cc1cc(F)cc2c(Cl)cc(NCc3ccc(Cl)cc3)nc12.Cc1cc(F)cc2c(N3CCC(NC(C)(C)C)CC3)cc(NCc3ccc(Cl)cc3)nc12
InChIInChI=1S/C26H32ClFN4.C17H13Cl2FN2.C9H20N2/c1-17-13-20(28)14-22-23(32-11-9-21(10-12-32)31-26(2,3)4)15-24(30-25(17)22)29-16-18-5-7-19(27)8-6-18;1-10-6-13(20)7-14-15(19)8-16(22-17(10)14)21-9-11-2-4-12(18)5-3-11;1-9(2,3)11-8-4-6-10-7-5-8/h5-8,13-15,21,31H,9-12,16H2,1-4H3,(H,29,30);2-8H,9H2,1H3,(H,21,22);8,10-11H,4-7H2,1-3H3
InChIKeyBDMLTRYXUBMPEQ-UHFFFAOYSA-N
XLogP13.03
TPSA89.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.50
LogP ≤ 513.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine with MolForge

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Related Compounds

Ezurpimtrostat
CID 121305180
N'-(2-{4-[bis-(4-chlorophenyl)methyl]piperazin-1-ylmethyl}quinazolin-4-yl)-N,N-dimethylpropane-1,3-diamine
CID 12001922
N6-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
CID 22643162
7-chloro-N-[4-fluoro-3-[[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]methyl]phenyl]quinolin-4-amine
CID 117827387
1-N-(1-adamantylmethyl)-3-N-(7-chloro-3-fluoroquinolin-2-yl)butane-1,3-diamine
CID 127028333
2-N-(4-chloro-3-fluorophenyl)-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine;dihydrochloride
CID 137639944
2-N-(3-chloro-4-fluorophenyl)-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine;dihydrochloride
CID 137651810
7-chloro-N-(4-fluoro-3-(((4-methyl-6-(piperidin-1-yl)pyrimidin-2-yl)amino)methyl)phenyl)quinolin-4-amine
CID 139593257
N-(7-chloroquinolin-4-yl)-N'-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 155514504
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 155525837
N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 155530695
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 155551732

Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine?
The IUPAC name of 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine (CID 157315051) is 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine.
What is the SMILES notation for 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine?
The canonical SMILES for 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine is CC(C)(C)NC1CCNCC1.Cc1cc(F)cc2c(Cl)cc(NCc3ccc(Cl)cc3)nc12.Cc1cc(F)cc2c(N3CCC(NC(C)(C)C)CC3)cc(NCc3ccc(Cl)cc3)nc12.
What is the InChIKey of 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine?
The InChIKey is BDMLTRYXUBMPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4.C17H13Cl2FN2.C9H20N2/c1-17-13-20(28)14-22-23(32-11-9-21(10-12-32)31-26(2,3)4)15-24(30-25(17)22)29-16-18-5-7-19(27)8-6-18;1-10-6-13(20)7-14-15(19)8-16(22-17(10)14)21-9-11-2-4-12(18)5-3-11;1-9(2,3)11-8-4-6-10-7-5-8/h5-8,13-15,21,31H,9-12,16H2,1-4H3,(H,29,30);2-8H,9H2,1H3,(H,21,22);8,10-11H,4-7H2,1-3H3.
What are the key properties of 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine?
4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine has a molecular weight of 946.50 g/mol, XLogP of 13.03, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine;N-tert-butylpiperidin-4-amine;4-chloro-N-[(4-chlorophenyl)methyl]-6-fluoro-8-methylquinolin-2-amine is sourced from PubChem (CID 157315051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).