2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C41H53FN8O4S — CID 142493185

IUPAC2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1NC1CCN(Cc2ccc3c(cc(C#N)n3CCC3CCN(S(C)(=O)=O)C(C)C3)c2C)CC1)C(C)C
InChIInChI=1S/C41H53FN8O4S/c1-7-48(27(2)3)41(51)36-21-32(42)9-11-38(36)54-39-24-44-26-45-40(39)46-33-14-16-47(17-15-33)25-31-8-10-37-35(29(31)5)22-34(23-43)49(37)18-12-30-13-19-50(28(4)20-30)55(6,52)53/h8-11,21-22,24,26-28,30,33H,7,12-20,25H2,1-6H3,(H,44,45,46)
InChIKeyIHDDDJOQIBEXSG-UHFFFAOYSA-N
MW772.99 g/mol
LogP6.94
Rot. Bonds13

About 2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 142493185) has the molecular formula C41H53FN8O4S and a molecular weight of 772.99 g/mol. Its IUPAC name is 2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
PubChem CID142493185
Molecular FormulaC41H53FN8O4S
Molecular Weight772.99 g/mol
Exact Mass772.39
IUPAC Name2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1NC1CCN(Cc2ccc3c(cc(C#N)n3CCC3CCN(S(C)(=O)=O)C(C)C3)c2C)CC1)C(C)C
InChIInChI=1S/C41H53FN8O4S/c1-7-48(27(2)3)41(51)36-21-32(42)9-11-38(36)54-39-24-44-26-45-40(39)46-33-14-16-47(17-15-33)25-31-8-10-37-35(29(31)5)22-34(23-43)49(37)18-12-30-13-19-50(28(4)20-30)55(6,52)53/h8-11,21-22,24,26-28,30,33H,7,12-20,25H2,1-6H3,(H,44,45,46)
InChIKeyIHDDDJOQIBEXSG-UHFFFAOYSA-N
XLogP6.94
TPSA136.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide with MolForge

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Related Compounds

2-[4-[[1-[[2-cyano-4-methyl-1-[(4-methylmorpholin-2-yl)methyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-5-fluoro-N,N-dimethylbenzamide
CID 142493247
2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 142493256
2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide
CID 157107583
5-chloro-2-[3-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrazin-2-yl]oxy-N,N-dimethylbenzamide
CID 166559363
[4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate
CID 175525204
4-methyl-1-[2-(1-propanoylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 145039396
[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]methyl carbamate
CID 175525188
4-methyl-1-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440330
4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130375993
[(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate
CID 175525176
N-ethyl-5-fluoro-2-(4-methylpyrimidin-5-yl)oxy-N-propan-2-ylbenzamide
CID 176925217
4-methyl-1-[2-(2-methyl-4-methylsulfonylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440607

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 142493185) is 2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1NC1CCN(Cc2ccc3c(cc(C#N)n3CCC3CCN(S(C)(=O)=O)C(C)C3)c2C)CC1)C(C)C.
What is the InChIKey of 2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The InChIKey is IHDDDJOQIBEXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53FN8O4S/c1-7-48(27(2)3)41(51)36-21-32(42)9-11-38(36)54-39-24-44-26-45-40(39)46-33-14-16-47(17-15-33)25-31-8-10-37-35(29(31)5)22-34(23-43)49(37)18-12-30-13-19-50(28(4)20-30)55(6,52)53/h8-11,21-22,24,26-28,30,33H,7,12-20,25H2,1-6H3,(H,44,45,46).
What are the key properties of 2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 772.99 g/mol, XLogP of 6.94, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 142493185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).