N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide

C31H37F3N8O2S2 — CID 130440399

IUPACN-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CC(NS(C)(=O)=O)C1
InChIInChI=1S/C31H37F3N8O2S2/c1-19(41-16-23(17-41)39-46(3,43)44)14-42-24(13-35)10-26-20(2)21(4-5-28(26)42)15-40-8-6-22(7-9-40)38-29-27-11-25(12-31(32,33)34)45-30(27)37-18-36-29/h4-5,10-11,18-19,22-23,39H,6-9,12,14-17H2,1-3H3,(H,36,37,38)
InChIKeySFRXRXLAWIAVSG-UHFFFAOYSA-N
MW674.82 g/mol
LogP4.63
Rot. Bonds10

About N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide

N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide (PubChem CID 130440399) has the molecular formula C31H37F3N8O2S2 and a molecular weight of 674.82 g/mol. Its IUPAC name is N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide
PubChem CID130440399
Molecular FormulaC31H37F3N8O2S2
Molecular Weight674.82 g/mol
Exact Mass674.24
IUPAC NameN-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CC(NS(C)(=O)=O)C1
InChIInChI=1S/C31H37F3N8O2S2/c1-19(41-16-23(17-41)39-46(3,43)44)14-42-24(13-35)10-26-20(2)21(4-5-28(26)42)15-40-8-6-22(7-9-40)38-29-27-11-25(12-31(32,33)34)45-30(27)37-18-36-29/h4-5,10-11,18-19,22-23,39H,6-9,12,14-17H2,1-3H3,(H,36,37,38)
InChIKeySFRXRXLAWIAVSG-UHFFFAOYSA-N
XLogP4.63
TPSA119.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.82
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide with MolForge

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Related Compounds

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
1-[2-[(3R,5R)-3,5-dimethylpiperazin-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 130440704
1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperazin-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 130440635
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-(8-methylsulfinyl-3,8-diazabicyclo[3.2.1]octan-3-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 142371803
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-formylpiperazin-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 130440616
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
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-(azetidin-1-ylsulfinyl)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 145371261
4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[3-(trifluoromethyl)piperazin-1-yl]propyl]indole-2-carbonitrile
CID 130440682
4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]indole-2-carbonitrile
CID 138497531

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide (CID 130440399) is N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CC(NS(C)(=O)=O)C1.
What is the InChIKey of N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide?
The InChIKey is SFRXRXLAWIAVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N8O2S2/c1-19(41-16-23(17-41)39-46(3,43)44)14-42-24(13-35)10-26-20(2)21(4-5-28(26)42)15-40-8-6-22(7-9-40)38-29-27-11-25(12-31(32,33)34)45-30(27)37-18-36-29/h4-5,10-11,18-19,22-23,39H,6-9,12,14-17H2,1-3H3,(H,36,37,38).
What are the key properties of N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide?
N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide has a molecular weight of 674.82 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[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]propan-2-yl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130440399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).