N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide

C48H49ClFN15O2 — CID 90838466

IUPACN'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide
SMILESCc1c(NC(=O)CCC(=O)Nc2cccc(Nc3ncnc(N4CCN(c5ccnc6cc(Cl)ccc56)CC4)n3)c2C)cccc1Nc1ncnc(N2CCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C48H49ClFN15O2/c1-31-37(5-3-7-39(31)58-45-52-29-54-47(60-45)64-21-19-62(20-22-64)28-33-9-12-35(50)13-10-33)56-43(66)15-16-44(67)57-38-6-4-8-40(32(38)2)59-46-53-30-55-48(61-46)65-25-23-63(24-26-65)42-17-18-51-41-27-34(49)11-14-36(41)42/h3-14,17-18,27,29-30H,15-16,19-26,28H2,1-2H3,(H,56,66)(H,57,67)(H,52,54,58,60)(H,53,55,59,61)
InChIKeyNNNABGMHUWWMIE-UHFFFAOYSA-N
MW922.47 g/mol
LogP7.51
Rot. Bonds14

About N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide

N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide (PubChem CID 90838466) has the molecular formula C48H49ClFN15O2 and a molecular weight of 922.47 g/mol. Its IUPAC name is N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide.

Molecular Properties

Compound NameN'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide
PubChem CID90838466
Molecular FormulaC48H49ClFN15O2
Molecular Weight922.47 g/mol
Exact Mass921.39
IUPAC NameN'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide
SMILESCc1c(NC(=O)CCC(=O)Nc2cccc(Nc3ncnc(N4CCN(c5ccnc6cc(Cl)ccc56)CC4)n3)c2C)cccc1Nc1ncnc(N2CCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C48H49ClFN15O2/c1-31-37(5-3-7-39(31)58-45-52-29-54-47(60-45)64-21-19-62(20-22-64)28-33-9-12-35(50)13-10-33)56-43(66)15-16-44(67)57-38-6-4-8-40(32(38)2)59-46-53-30-55-48(61-46)65-25-23-63(24-26-65)42-17-18-51-41-27-34(49)11-14-36(41)42/h3-14,17-18,27,29-30H,15-16,19-26,28H2,1-2H3,(H,56,66)(H,57,67)(H,52,54,58,60)(H,53,55,59,61)
InChIKeyNNNABGMHUWWMIE-UHFFFAOYSA-N
XLogP7.51
TPSA185.45 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.47
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide with MolForge

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Related Compounds

7-chloro-N-[3-[[[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]methyl]-4-fluorophenyl]quinolin-4-amine
CID 71737391
7-chloro-N-(4-fluoro-3-(((6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl)amino)methyl)phenyl)quinolin-4-amine
CID 117827326
7-chloro-N-[4-fluoro-3-[[[6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]quinolin-4-amine
CID 117827340
2-[2-[(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 154632928
1-[(4-chloro-2-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
CID 45487504
1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine
CID 51040202
1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine
CID 51040203
2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-[2-(diethylamino)ethyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 51040415
2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 51040419
2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 51040627
2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 51040629
4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
CID 51040845

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide?
The IUPAC name of N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide (CID 90838466) is N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide.
What is the SMILES notation for N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide?
The canonical SMILES for N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide is Cc1c(NC(=O)CCC(=O)Nc2cccc(Nc3ncnc(N4CCN(c5ccnc6cc(Cl)ccc56)CC4)n3)c2C)cccc1Nc1ncnc(N2CCN(Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide?
The InChIKey is NNNABGMHUWWMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49ClFN15O2/c1-31-37(5-3-7-39(31)58-45-52-29-54-47(60-45)64-21-19-62(20-22-64)28-33-9-12-35(50)13-10-33)56-43(66)15-16-44(67)57-38-6-4-8-40(32(38)2)59-46-53-30-55-48(61-46)65-25-23-63(24-26-65)42-17-18-51-41-27-34(49)11-14-36(41)42/h3-14,17-18,27,29-30H,15-16,19-26,28H2,1-2H3,(H,56,66)(H,57,67)(H,52,54,58,60)(H,53,55,59,61).
What are the key properties of N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide?
N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide has a molecular weight of 922.47 g/mol, XLogP of 7.51, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide is sourced from PubChem (CID 90838466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).