bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride

C56H59ClF6N10O9P+ — CID 89431803

IUPACbis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride
SMILESCOc1cc(CO[P+](=O)OCc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc(C5CCC(O)CC5)c5c4C(=O)N(C)C5)n3)c(OC)c2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(C3CCC(O)CC3)c3c2C(=O)N(C)C3)n1.Cl
InChIInChI=1S/C56H57F6N10O9P.ClH/c1-71-25-37-35(31-7-11-33(73)12-8-31)15-19-43(47(37)51(71)75)65-49-39(55(57,58)59)23-63-53(69-49)67-41-17-5-29(21-45(41)78-3)27-80-82(77)81-28-30-6-18-42(46(22-30)79-4)68-54-64-24-40(56(60,61)62)50(70-54)66-44-20-16-36(32-9-13-34(74)14-10-32)38-26-72(2)52(76)48(38)44;/h5-6,15-24,31-34,73-74H,7-14,25-28H2,1-4H3,(H3-,63,64,65,66,67,68,69,70,75,76);1H/p+1
InChIKeyPZDNGXAKBJVOGS-UHFFFAOYSA-O
MW1196.56 g/mol
LogP12.32
Rot. Bonds18

About bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride

bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride (PubChem CID 89431803) has the molecular formula C56H59ClF6N10O9P+ and a molecular weight of 1196.56 g/mol. Its IUPAC name is bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride.

Molecular Properties

Compound Namebis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride
PubChem CID89431803
Molecular FormulaC56H59ClF6N10O9P+
Molecular Weight1196.56 g/mol
Exact Mass1195.38
IUPAC Namebis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride
SMILESCOc1cc(CO[P+](=O)OCc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc(C5CCC(O)CC5)c5c4C(=O)N(C)C5)n3)c(OC)c2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(C3CCC(O)CC3)c3c2C(=O)N(C)C3)n1.Cl
InChIInChI=1S/C56H57F6N10O9P.ClH/c1-71-25-37-35(31-7-11-33(73)12-8-31)15-19-43(47(37)51(71)75)65-49-39(55(57,58)59)23-63-53(69-49)67-41-17-5-29(21-45(41)78-3)27-80-82(77)81-28-30-6-18-42(46(22-30)79-4)68-54-64-24-40(56(60,61)62)50(70-54)66-44-20-16-36(32-9-13-34(74)14-10-32)38-26-72(2)52(76)48(38)44;/h5-6,15-24,31-34,73-74H,7-14,25-28H2,1-4H3,(H3-,63,64,65,66,67,68,69,70,75,76);1H/p+1
InChIKeyPZDNGXAKBJVOGS-UHFFFAOYSA-O
XLogP12.32
TPSA234.75 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001196.56
LogP ≤ 512.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride with MolForge

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Related Compounds

[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid
CID 89431703
diethoxy-hydroxy-[[3-methoxy-4-[[4-[[2-methyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphanium
CID 162588165
7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[4-(dihydroxymethyl)-4-hydroxycyclohexyl]-2-methyl-3H-isoindol-1-one
CID 90755665
ditert-butyl [4-[7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindol-4-yl]cyclohexyl] phosphate
CID 86695306
3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid
CID 67259849
7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-1-oxo-3H-isoindole-4-carbonitrile
CID 91242945
7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one
CID 91391885
[4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67482000
ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 58293068
7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 58292954
[4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid
CID 88993270
7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
CID 58292959

Frequently Asked Questions

What is the IUPAC name of bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride?
The IUPAC name of bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride (CID 89431803) is bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride.
What is the SMILES notation for bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride?
The canonical SMILES for bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride is COc1cc(CO[P+](=O)OCc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc(C5CCC(O)CC5)c5c4C(=O)N(C)C5)n3)c(OC)c2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(C3CCC(O)CC3)c3c2C(=O)N(C)C3)n1.Cl.
What is the InChIKey of bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride?
The InChIKey is PZDNGXAKBJVOGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H57F6N10O9P.ClH/c1-71-25-37-35(31-7-11-33(73)12-8-31)15-19-43(47(37)51(71)75)65-49-39(55(57,58)59)23-63-53(69-49)67-41-17-5-29(21-45(41)78-3)27-80-82(77)81-28-30-6-18-42(46(22-30)79-4)68-54-64-24-40(56(60,61)62)50(70-54)66-44-20-16-36(32-9-13-34(74)14-10-32)38-26-72(2)52(76)48(38)44;/h5-6,15-24,31-34,73-74H,7-14,25-28H2,1-4H3,(H3-,63,64,65,66,67,68,69,70,75,76);1H/p+1.
What are the key properties of bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride?
bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride has a molecular weight of 1196.56 g/mol, XLogP of 12.32, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy]-oxophosphanium;hydrochloride is sourced from PubChem (CID 89431803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).