6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine

C26H31BrN4 — CID 66715857

IUPAC6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine
SMILESCN1CCN(CCc2cccc(Nc3c(CC4CC4)cnc4ccc(Br)cc34)c2)CC1
InChIInChI=1S/C26H31BrN4/c1-30-11-13-31(14-12-30)10-9-19-3-2-4-23(16-19)29-26-21(15-20-5-6-20)18-28-25-8-7-22(27)17-24(25)26/h2-4,7-8,16-18,20H,5-6,9-15H2,1H3,(H,28,29)
InChIKeyKSOBRIWBBWUPKF-UHFFFAOYSA-N
MW479.47 g/mol
LogP5.48
Rot. Bonds7

About 6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine

6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine (PubChem CID 66715857) has the molecular formula C26H31BrN4 and a molecular weight of 479.47 g/mol. Its IUPAC name is 6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine
PubChem CID66715857
Molecular FormulaC26H31BrN4
Molecular Weight479.47 g/mol
Exact Mass478.17
IUPAC Name6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine
SMILESCN1CCN(CCc2cccc(Nc3c(CC4CC4)cnc4ccc(Br)cc34)c2)CC1
InChIInChI=1S/C26H31BrN4/c1-30-11-13-31(14-12-30)10-9-19-3-2-4-23(16-19)29-26-21(15-20-5-6-20)18-28-25-8-7-22(27)17-24(25)26/h2-4,7-8,16-18,20H,5-6,9-15H2,1H3,(H,28,29)
InChIKeyKSOBRIWBBWUPKF-UHFFFAOYSA-N
XLogP5.48
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 66715828
[6-bromo-4-[3-(diethylaminomethyl)anilino]quinolin-3-yl]-cyclopropylmethanone
CID 123814929
1-[4-[3-(2-pyrrolidin-1-ylethyl)anilino]-6-(5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)quinolin-3-yl]ethanone
CID 123414045
6-bromo-4-N-(1-methylpiperidin-4-yl)quinoline-3,4-diamine
CID 43621313
6-bromo-N-[(1-methylpiperidin-4-yl)methyl]-3-methylsulfonylquinolin-4-amine
CID 66715661
ethane;N-ethenyl-3-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 143242088
N-[3-(2-pyrrolidin-1-ylethyl)phenyl]quinolin-6-amine
CID 174695439
1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone
CID 118671366
1-[6-(3H-benzimidazol-5-yl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone
CID 66716195
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
6-bromo-3-butyl-N-[4-[(dimethylamino)methyl]phenyl]quinolin-4-amine
CID 66715387
N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide
CID 59105364

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine?
The IUPAC name of 6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine (CID 66715857) is 6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine.
What is the SMILES notation for 6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine?
The canonical SMILES for 6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine is CN1CCN(CCc2cccc(Nc3c(CC4CC4)cnc4ccc(Br)cc34)c2)CC1.
What is the InChIKey of 6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine?
The InChIKey is KSOBRIWBBWUPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4/c1-30-11-13-31(14-12-30)10-9-19-3-2-4-23(16-19)29-26-21(15-20-5-6-20)18-28-25-8-7-22(27)17-24(25)26/h2-4,7-8,16-18,20H,5-6,9-15H2,1H3,(H,28,29).
What are the key properties of 6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine?
6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine has a molecular weight of 479.47 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(cyclopropylmethyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]quinolin-4-amine is sourced from PubChem (CID 66715857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).