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

C37H46ClN9O4S — CID 166559363

IUPAC5-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
SMILESCc1c(CN2CCC(Nc3nccnc3Oc3ccc(Cl)cc3C(=O)N(C)C)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C37H46ClN9O4S/c1-25(45-16-18-46(19-17-45)52(5,49)50)23-47-30(22-39)21-31-26(2)27(6-8-33(31)47)24-44-14-10-29(11-15-44)42-35-36(41-13-12-40-35)51-34-9-7-28(38)20-32(34)37(48)43(3)4/h6-9,12-13,20-21,25,29H,10-11,14-19,23-24H2,1-5H3,(H,40,42)
InChIKeyBTBBBCYCBQTSDC-UHFFFAOYSA-N
MW748.35 g/mol
LogP4.80
Rot. Bonds11

About 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

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 (PubChem CID 166559363) has the molecular formula C37H46ClN9O4S and a molecular weight of 748.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID166559363
Molecular FormulaC37H46ClN9O4S
Molecular Weight748.35 g/mol
Exact Mass747.31
IUPAC Name5-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
SMILESCc1c(CN2CCC(Nc3nccnc3Oc3ccc(Cl)cc3C(=O)N(C)C)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C37H46ClN9O4S/c1-25(45-16-18-46(19-17-45)52(5,49)50)23-47-30(22-39)21-31-26(2)27(6-8-33(31)47)24-44-14-10-29(11-15-44)42-35-36(41-13-12-40-35)51-34-9-7-28(38)20-32(34)37(48)43(3)4/h6-9,12-13,20-21,25,29H,10-11,14-19,23-24H2,1-5H3,(H,40,42)
InChIKeyBTBBBCYCBQTSDC-UHFFFAOYSA-N
XLogP4.80
TPSA139.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.35
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 138497517
4-methyl-1-[(2S)-2-(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;sulfane
CID 158264313
4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
CID 170097489
4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 138497356
5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
CID 138497654
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-[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
N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide
CID 130440668
1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;sulfane
CID 158299610
1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 138497515
1-[2-(4-acetylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440455
1-[2-[4-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CN2CCC(Nc3nccnc3Oc3ccc(Cl)cc3C(=O)N(C)C)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 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?
The InChIKey is BTBBBCYCBQTSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN9O4S/c1-25(45-16-18-46(19-17-45)52(5,49)50)23-47-30(22-39)21-31-26(2)27(6-8-33(31)47)24-44-14-10-29(11-15-44)42-35-36(41-13-12-40-35)51-34-9-7-28(38)20-32(34)37(48)43(3)4/h6-9,12-13,20-21,25,29H,10-11,14-19,23-24H2,1-5H3,(H,40,42).
What are the key properties of 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?
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 has a molecular weight of 748.35 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166559363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).