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

C57H58Cl2N10O5 — CID 175278654

IUPAC2,4-bis[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-3-yl]pentan-3-one
SMILESCOc1cc(-c2ccc3ncc(C(C)C(=O)C(C)c4cnc5ccc(-c6cc(Cl)c(O)c(OC)c6)cc5c4Nc4ccc(N5CCN(C)CC5)nc4)c(Nc4ccc(N5CCN(C)CC5)nc4)c3c2)cc(Cl)c1O
InChIInChI=1S/C57H58Cl2N10O5/c1-33(43-31-60-47-11-7-35(37-25-45(58)56(71)49(27-37)73-5)23-41(47)53(43)64-39-9-13-51(62-29-39)68-19-15-66(3)16-20-68)55(70)34(2)44-32-61-48-12-8-36(38-26-46(59)57(72)50(28-38)74-6)24-42(48)54(44)65-40-10-14-52(63-30-40)69-21-17-67(4)18-22-69/h7-14,23-34,71-72H,15-22H2,1-6H3,(H,60,64)(H,61,65)
InChIKeyCIGZVNRTXXTMIH-UHFFFAOYSA-N
MW1034.06 g/mol
LogP11.11
Rot. Bonds14

About 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

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 (PubChem CID 175278654) has the molecular formula C57H58Cl2N10O5 and a molecular weight of 1034.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-bis[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-3-yl]pentan-3-one
PubChem CID175278654
Molecular FormulaC57H58Cl2N10O5
Molecular Weight1034.06 g/mol
Exact Mass1032.40
IUPAC Name2,4-bis[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-3-yl]pentan-3-one
SMILESCOc1cc(-c2ccc3ncc(C(C)C(=O)C(C)c4cnc5ccc(-c6cc(Cl)c(O)c(OC)c6)cc5c4Nc4ccc(N5CCN(C)CC5)nc4)c(Nc4ccc(N5CCN(C)CC5)nc4)c3c2)cc(Cl)c1O
InChIInChI=1S/C57H58Cl2N10O5/c1-33(43-31-60-47-11-7-35(37-25-45(58)56(71)49(27-37)73-5)23-41(47)53(43)64-39-9-13-51(62-29-39)68-19-15-66(3)16-20-68)55(70)34(2)44-32-61-48-12-8-36(38-26-46(59)57(72)50(28-38)74-6)24-42(48)54(44)65-40-10-14-52(63-30-40)69-21-17-67(4)18-22-69/h7-14,23-34,71-72H,15-22H2,1-6H3,(H,60,64)(H,61,65)
InChIKeyCIGZVNRTXXTMIH-UHFFFAOYSA-N
XLogP11.11
TPSA164.57 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.06
LogP ≤ 511.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one
CID 123768681
2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol
CID 118659041
2-chloro-6-methoxy-4-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]phenol
CID 174683063
4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide
CID 66715099
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
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
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 66715804
2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol
CID 66715947
4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile
CID 166596616
2,4-bis[4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]piperazin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
CID 175280451

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc3ncc(C(C)C(=O)C(C)c4cnc5ccc(-c6cc(Cl)c(O)c(OC)c6)cc5c4Nc4ccc(N5CCN(C)CC5)nc4)c(Nc4ccc(N5CCN(C)CC5)nc4)c3c2)cc(Cl)c1O.
What is the InChIKey of 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?
The InChIKey is CIGZVNRTXXTMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58Cl2N10O5/c1-33(43-31-60-47-11-7-35(37-25-45(58)56(71)49(27-37)73-5)23-41(47)53(43)64-39-9-13-51(62-29-39)68-19-15-66(3)16-20-68)55(70)34(2)44-32-61-48-12-8-36(38-26-46(59)57(72)50(28-38)74-6)24-42(48)54(44)65-40-10-14-52(63-30-40)69-21-17-67(4)18-22-69/h7-14,23-34,71-72H,15-22H2,1-6H3,(H,60,64)(H,61,65).
What are the key properties of 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?
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 has a molecular weight of 1034.06 g/mol, XLogP of 11.11, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175278654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).