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

C79H70Cl4F3N15O4 — CID 142767061

IUPAC1,2,2-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
SMILESCNC1CCN(c2ccc(Nc3c(C4(C=O)CC4(c4cnc5ccc(-c6cc(F)c(O)c(Cl)c6)cc5c4Nc4ccc(N5CCC(NC)C5)nc4)c4cnc5ccc(-c6cc(F)c(O)c(Cl)c6)cc5c4Nc4ccc(N5CCC(NC)C5)nc4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1.Cl
InChIInChI=1S/C79H69Cl3F3N15O4.ClH/c1-86-51-16-19-98(37-51)69-13-7-48(31-92-69)95-72-54-22-42(45-25-60(80)75(102)63(83)28-45)4-10-66(54)89-34-57(72)78(41-101)40-79(78,58-35-90-67-11-5-43(46-26-61(81)76(103)64(84)29-46)23-55(67)73(58)96-49-8-14-70(93-32-49)99-20-17-52(38-99)87-2)59-36-91-68-12-6-44(47-27-62(82)77(104)65(85)30-47)24-56(68)74(59)97-50-9-15-71(94-33-50)100-21-18-53(39-100)88-3;/h4-15,22-36,41,51-53,86-88,102-104H,16-21,37-40H2,1-3H3,(H,89,95)(H,90,96)(H,91,97);1H
InChIKeyWTMNVZDIDNINGI-UHFFFAOYSA-N
MW1492.34 g/mol
LogP15.89
Rot. Bonds19

About 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

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 (PubChem CID 142767061) has the molecular formula C79H70Cl4F3N15O4 and a molecular weight of 1492.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,2-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
PubChem CID142767061
Molecular FormulaC79H70Cl4F3N15O4
Molecular Weight1492.34 g/mol
Exact Mass1489.44
IUPAC Name1,2,2-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
SMILESCNC1CCN(c2ccc(Nc3c(C4(C=O)CC4(c4cnc5ccc(-c6cc(F)c(O)c(Cl)c6)cc5c4Nc4ccc(N5CCC(NC)C5)nc4)c4cnc5ccc(-c6cc(F)c(O)c(Cl)c6)cc5c4Nc4ccc(N5CCC(NC)C5)nc4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1.Cl
InChIInChI=1S/C79H69Cl3F3N15O4.ClH/c1-86-51-16-19-98(37-51)69-13-7-48(31-92-69)95-72-54-22-42(45-25-60(80)75(102)63(83)28-45)4-10-66(54)89-34-57(72)78(41-101)40-79(78,58-35-90-67-11-5-43(46-26-61(81)76(103)64(84)29-46)23-55(67)73(58)96-49-8-14-70(93-32-49)99-20-17-52(38-99)87-2)59-36-91-68-12-6-44(47-27-62(82)77(104)65(85)30-47)24-56(68)74(59)97-50-9-15-71(94-33-50)100-21-18-53(39-100)88-3;/h4-15,22-36,41,51-53,86-88,102-104H,16-21,37-40H2,1-3H3,(H,89,95)(H,90,96)(H,91,97);1H
InChIKeyWTMNVZDIDNINGI-UHFFFAOYSA-N
XLogP15.89
TPSA237.00 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001492.34
LogP ≤ 515.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
CID 86692972
2-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]acetaldehyde
CID 87121052
1-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-3-yl]propan-1-one
CID 86692981
2,6-dichloro-4-[3-(cyclopropylmethyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-6-yl]phenol
CID 118659041
4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]-2,6-dichlorophenol;trihydrochloride
CID 140615058
1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone
CID 123270339
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
CID 87121195
2,5,7-tricyclopropyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]quinoline-3-carbaldehyde;hydrochloride
CID 142767047
2-chloro-4-[4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-ethylquinolin-6-yl]-6-fluorophenol
CID 118658953
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412
4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one
CID 123768681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC1CCN(c2ccc(Nc3c(C4(C=O)CC4(c4cnc5ccc(-c6cc(F)c(O)c(Cl)c6)cc5c4Nc4ccc(N5CCC(NC)C5)nc4)c4cnc5ccc(-c6cc(F)c(O)c(Cl)c6)cc5c4Nc4ccc(N5CCC(NC)C5)nc4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1.Cl.
What is the InChIKey of 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?
The InChIKey is WTMNVZDIDNINGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H69Cl3F3N15O4.ClH/c1-86-51-16-19-98(37-51)69-13-7-48(31-92-69)95-72-54-22-42(45-25-60(80)75(102)63(83)28-45)4-10-66(54)89-34-57(72)78(41-101)40-79(78,58-35-90-67-11-5-43(46-26-61(81)76(103)64(84)29-46)23-55(67)73(58)96-49-8-14-70(93-32-49)99-20-17-52(38-99)87-2)59-36-91-68-12-6-44(47-27-62(82)77(104)65(85)30-47)24-56(68)74(59)97-50-9-15-71(94-33-50)100-21-18-53(39-100)88-3;/h4-15,22-36,41,51-53,86-88,102-104H,16-21,37-40H2,1-3H3,(H,89,95)(H,90,96)(H,91,97);1H.
What are the key properties of 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?
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 has a molecular weight of 1492.34 g/mol, XLogP of 15.89, 19 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142767061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).