2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol

C29H29Cl2N5O — CID 118659041

IUPAC2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol
SMILESCN1CCN(c2ccc(Nc3c(CC4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)CC1
InChIInChI=1S/C29H29Cl2N5O/c1-35-8-10-36(11-9-35)27-7-5-22(17-33-27)34-28-21(12-18-2-3-18)16-32-26-6-4-19(13-23(26)28)20-14-24(30)29(37)25(31)15-20/h4-7,13-18,37H,2-3,8-12H2,1H3,(H,32,34)
InChIKeyCHWHQLJXCFDTMK-UHFFFAOYSA-N
MW534.49 g/mol
LogP6.76
Rot. Bonds6

About 2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol

2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol (PubChem CID 118659041) has the molecular formula C29H29Cl2N5O and a molecular weight of 534.49 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol
PubChem CID118659041
Molecular FormulaC29H29Cl2N5O
Molecular Weight534.49 g/mol
Exact Mass533.17
IUPAC Name2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol
SMILESCN1CCN(c2ccc(Nc3c(CC4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)CC1
InChIInChI=1S/C29H29Cl2N5O/c1-35-8-10-36(11-9-35)27-7-5-22(17-33-27)34-28-21(12-18-2-3-18)16-32-26-6-4-19(13-23(26)28)20-14-24(30)29(37)25(31)15-20/h4-7,13-18,37H,2-3,8-12H2,1H3,(H,32,34)
InChIKeyCHWHQLJXCFDTMK-UHFFFAOYSA-N
XLogP6.76
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-bis[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-3-yl]pentan-3-one
CID 175278654
1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
CID 86692981
4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride
CID 140615058
4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one
CID 123768681
2-chloro-4-[3-(cyclopropylmethyl)-4-[4-(morpholin-4-ylmethyl)anilino]quinolin-6-yl]-6-methoxyphenol
CID 118658942
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
CID 86692972
4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile
CID 166596616
[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid
CID 66715749
1,2,2-tris[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
CID 142767062
1,2,2-tris[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde;hydrochloride
CID 142767061
tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 86692945
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone
CID 148973669

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol?
The IUPAC name of 2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol (CID 118659041) is 2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol.
What is the SMILES notation for 2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol?
The canonical SMILES for 2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol is CN1CCN(c2ccc(Nc3c(CC4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)CC1.
What is the InChIKey of 2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol?
The InChIKey is CHWHQLJXCFDTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O/c1-35-8-10-36(11-9-35)27-7-5-22(17-33-27)34-28-21(12-18-2-3-18)16-32-26-6-4-19(13-23(26)28)20-14-24(30)29(37)25(31)15-20/h4-7,13-18,37H,2-3,8-12H2,1H3,(H,32,34).
What are the key properties of 2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol?
2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol has a molecular weight of 534.49 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol is sourced from PubChem (CID 118659041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).