2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol

C27H28ClFN4O — CID 44532488

IUPAC2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol
SMILESCN(C)CCN(C)Cc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1
InChIInChI=1S/C27H28ClFN4O/c1-32(2)11-12-33(3)17-18-5-4-6-19(13-18)20-7-8-21-24(9-10-30-25(21)14-20)31-26-16-27(34)22(28)15-23(26)29/h4-10,13-16,34H,11-12,17H2,1-3H3,(H,30,31)
InChIKeyPBCHJPNHRXFGEU-UHFFFAOYSA-N
MW479.00 g/mol
LogP6.14
Rot. Bonds8

About 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol

2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol (PubChem CID 44532488) has the molecular formula C27H28ClFN4O and a molecular weight of 479.00 g/mol. Its IUPAC name is 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol.

Molecular Properties

Compound Name2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol
PubChem CID44532488
Molecular FormulaC27H28ClFN4O
Molecular Weight479.00 g/mol
Exact Mass478.19
IUPAC Name2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol
SMILESCN(C)CCN(C)Cc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1
InChIInChI=1S/C27H28ClFN4O/c1-32(2)11-12-33(3)17-18-5-4-6-19(13-18)20-7-8-21-24(9-10-30-25(21)14-20)31-26-16-27(34)22(28)15-23(26)29/h4-10,13-16,34H,11-12,17H2,1-3H3,(H,30,31)
InChIKeyPBCHJPNHRXFGEU-UHFFFAOYSA-N
XLogP6.14
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol?
The IUPAC name of 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol (CID 44532488) is 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol.
What is the SMILES notation for 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol?
The canonical SMILES for 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol is CN(C)CCN(C)Cc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1.
What is the InChIKey of 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol?
The InChIKey is PBCHJPNHRXFGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O/c1-32(2)11-12-33(3)17-18-5-4-6-19(13-18)20-7-8-21-24(9-10-30-25(21)14-20)31-26-16-27(34)22(28)15-23(26)29/h4-10,13-16,34H,11-12,17H2,1-3H3,(H,30,31).
What are the key properties of 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol?
2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol has a molecular weight of 479.00 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[7-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]quinolin-4-yl]amino]-4-fluorophenol is sourced from PubChem (CID 44532488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).