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

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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).