2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol

C27H26ClFN4O — CID 44532486

IUPAC2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol
SMILESCN1CCN(Cc2cccc(-c3ccc4c(Nc5cc(O)c(Cl)cc5F)ccnc4c3)c2)CC1
InChIInChI=1S/C27H26ClFN4O/c1-32-9-11-33(12-10-32)17-18-3-2-4-19(13-18)20-5-6-21-24(7-8-30-25(21)14-20)31-26-16-27(34)22(28)15-23(26)29/h2-8,13-16,34H,9-12,17H2,1H3,(H,30,31)
InChIKeyYSQYVHHXTUGCDR-UHFFFAOYSA-N
MW476.98 g/mol
LogP5.89
Rot. Bonds5

About 2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol

2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol (PubChem CID 44532486) has the molecular formula C27H26ClFN4O and a molecular weight of 476.98 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol
PubChem CID44532486
Molecular FormulaC27H26ClFN4O
Molecular Weight476.98 g/mol
Exact Mass476.18
IUPAC Name2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol
SMILESCN1CCN(Cc2cccc(-c3ccc4c(Nc5cc(O)c(Cl)cc5F)ccnc4c3)c2)CC1
InChIInChI=1S/C27H26ClFN4O/c1-32-9-11-33(12-10-32)17-18-3-2-4-19(13-18)20-5-6-21-24(7-8-30-25(21)14-20)31-26-16-27(34)22(28)15-23(26)29/h2-8,13-16,34H,9-12,17H2,1H3,(H,30,31)
InChIKeyYSQYVHHXTUGCDR-UHFFFAOYSA-N
XLogP5.89
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.98
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol?
The IUPAC name of 2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol (CID 44532486) is 2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol.
What is the SMILES notation for 2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol?
The canonical SMILES for 2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol is CN1CCN(Cc2cccc(-c3ccc4c(Nc5cc(O)c(Cl)cc5F)ccnc4c3)c2)CC1.
What is the InChIKey of 2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol?
The InChIKey is YSQYVHHXTUGCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O/c1-32-9-11-33(12-10-32)17-18-3-2-4-19(13-18)20-5-6-21-24(7-8-30-25(21)14-20)31-26-16-27(34)22(28)15-23(26)29/h2-8,13-16,34H,9-12,17H2,1H3,(H,30,31).
What are the key properties of 2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol?
2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol has a molecular weight of 476.98 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-yl]amino]phenol is sourced from PubChem (CID 44532486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).