6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine

C28H34ClN7O — CID 174489954

IUPAC6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine
SMILESCN1CCN(CCCNc2c(-c3nc4ccc(N5CCOCC5)cc4[nH]3)cnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C28H34ClN7O/c1-34-9-11-35(12-10-34)8-2-7-30-27-22-17-20(29)3-5-24(22)31-19-23(27)28-32-25-6-4-21(18-26(25)33-28)36-13-15-37-16-14-36/h3-6,17-19H,2,7-16H2,1H3,(H,30,31)(H,32,33)
InChIKeyIXRKVKHJXLSWAB-UHFFFAOYSA-N
MW520.08 g/mol
LogP4.32
Rot. Bonds7

About 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine

6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine (PubChem CID 174489954) has the molecular formula C28H34ClN7O and a molecular weight of 520.08 g/mol. Its IUPAC name is 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine
PubChem CID174489954
Molecular FormulaC28H34ClN7O
Molecular Weight520.08 g/mol
Exact Mass519.25
IUPAC Name6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine
SMILESCN1CCN(CCCNc2c(-c3nc4ccc(N5CCOCC5)cc4[nH]3)cnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C28H34ClN7O/c1-34-9-11-35(12-10-34)8-2-7-30-27-22-17-20(29)3-5-24(22)31-19-23(27)28-32-25-6-4-21(18-26(25)33-28)36-13-15-37-16-14-36/h3-6,17-19H,2,7-16H2,1H3,(H,30,31)(H,32,33)
InChIKeyIXRKVKHJXLSWAB-UHFFFAOYSA-N
XLogP4.32
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.08
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine?
The IUPAC name of 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine (CID 174489954) is 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine.
What is the SMILES notation for 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine?
The canonical SMILES for 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine is CN1CCN(CCCNc2c(-c3nc4ccc(N5CCOCC5)cc4[nH]3)cnc3ccc(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine?
The InChIKey is IXRKVKHJXLSWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O/c1-34-9-11-35(12-10-34)8-2-7-30-27-22-17-20(29)3-5-24(22)31-19-23(27)28-32-25-6-4-21(18-26(25)33-28)36-13-15-37-16-14-36/h3-6,17-19H,2,7-16H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine?
6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine has a molecular weight of 520.08 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)quinolin-4-amine is sourced from PubChem (CID 174489954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).