N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine

C27H26ClFN4 — CID 44532471

IUPACN-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
SMILESCN1CCN(Cc2cccc(-c3ccc4c(Nc5ccc(F)cc5Cl)ccnc4c3)c2)CC1
InChIInChI=1S/C27H26ClFN4/c1-32-11-13-33(14-12-32)18-19-3-2-4-20(15-19)21-5-7-23-25(9-10-30-27(23)16-21)31-26-8-6-22(29)17-24(26)28/h2-10,15-17H,11-14,18H2,1H3,(H,30,31)
InChIKeyYRFLLQLCTCSZIN-UHFFFAOYSA-N
MW460.98 g/mol
LogP6.19
Rot. Bonds5

About N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine

N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine (PubChem CID 44532471) has the molecular formula C27H26ClFN4 and a molecular weight of 460.98 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
PubChem CID44532471
Molecular FormulaC27H26ClFN4
Molecular Weight460.98 g/mol
Exact Mass460.18
IUPAC NameN-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
SMILESCN1CCN(Cc2cccc(-c3ccc4c(Nc5ccc(F)cc5Cl)ccnc4c3)c2)CC1
InChIInChI=1S/C27H26ClFN4/c1-32-11-13-33(14-12-32)18-19-3-2-4-20(15-19)21-5-7-23-25(9-10-30-27(23)16-21)31-26-8-6-22(29)17-24(26)28/h2-10,15-17H,11-14,18H2,1H3,(H,30,31)
InChIKeyYRFLLQLCTCSZIN-UHFFFAOYSA-N
XLogP6.19
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9910932
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CID 10096425
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CID 10478229
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CID 11995820
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CID 44819634
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CID 44820000
CID 44820000

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine (CID 44532471) is N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine is CN1CCN(Cc2cccc(-c3ccc4c(Nc5ccc(F)cc5Cl)ccnc4c3)c2)CC1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine?
The InChIKey is YRFLLQLCTCSZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4/c1-32-11-13-33(14-12-32)18-19-3-2-4-20(15-19)21-5-7-23-25(9-10-30-27(23)16-21)31-26-8-6-22(29)17-24(26)28/h2-10,15-17H,11-14,18H2,1H3,(H,30,31).
What are the key properties of N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine?
N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine has a molecular weight of 460.98 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine is sourced from PubChem (CID 44532471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).