N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine

C27H24ClFN6 — CID 132525418

IUPACN-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine
SMILESFc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C27H24ClFN6/c28-19-5-7-21-23(9-10-30-26(21)16-19)31-20-6-8-22(29)18(15-20)17-34-11-13-35(14-12-34)27-32-24-3-1-2-4-25(24)33-27/h1-10,15-16H,11-14,17H2,(H,30,31)(H,32,33)
InChIKeyLCPQPQCBQLHREX-UHFFFAOYSA-N
MW486.98 g/mol
LogP5.97
Rot. Bonds5

About N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine

N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine (PubChem CID 132525418) has the molecular formula C27H24ClFN6 and a molecular weight of 486.98 g/mol. Its IUPAC name is N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine
PubChem CID132525418
Molecular FormulaC27H24ClFN6
Molecular Weight486.98 g/mol
Exact Mass486.17
IUPAC NameN-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine
SMILESFc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C27H24ClFN6/c28-19-5-7-21-23(9-10-30-26(21)16-19)31-20-6-8-22(29)18(15-20)17-34-11-13-35(14-12-34)27-32-24-3-1-2-4-25(24)33-27/h1-10,15-16H,11-14,17H2,(H,30,31)(H,32,33)
InChIKeyLCPQPQCBQLHREX-UHFFFAOYSA-N
XLogP5.97
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine with MolForge

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Related Compounds

7-chloro-N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572763
4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
CID 91981319
7-chloro-N-[4-chloro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572182
7-chloro-N-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
CID 53250975
7-chloro-N-[4-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
CID 24774969
4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane
CID 162520037
3-benzyl-N-(7-chloroquinolin-4-yl)-2,4-dihydro-1H-quinazolin-7-amine
CID 71450249
6-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 86892456
4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride
CID 3061378
[5-[(7-chloroquinolin-4-yl)amino]-2-morpholin-4-ylphenyl]methanol;hydrochloride
CID 67247174
4-(4-benzylpiperazin-1-yl)-7-chloroquinoline
CID 9114059
2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride
CID 51071988

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine (CID 132525418) is N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine is Fc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine?
The InChIKey is LCPQPQCBQLHREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6/c28-19-5-7-21-23(9-10-30-26(21)16-19)31-20-6-8-22(29)18(15-20)17-34-11-13-35(14-12-34)27-32-24-3-1-2-4-25(24)33-27/h1-10,15-16H,11-14,17H2,(H,30,31)(H,32,33).
What are the key properties of N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine?
N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine has a molecular weight of 486.98 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-fluorophenyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 132525418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).