5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile

C33H39F3N8OS — CID 162064117

IUPAC5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile
SMILESCCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CCN4CCN(C)C(=O)C4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C33H39F3N8OS/c1-4-29-39-31(27-16-25(17-33(34,35)36)46-32(27)40-29)38-23-7-9-42(10-8-23)19-22-5-6-28-26(21(22)2)15-24(18-37)44(28)14-13-43-12-11-41(3)30(45)20-43/h5-6,15-16,23H,4,7-14,17,19-20H2,1-3H3,(H,38,39,40)
InChIKeyZAFOZWAPZCFAJA-UHFFFAOYSA-N
MW652.79 g/mol
LogP5.34
Rot. Bonds9

About 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile

5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile (PubChem CID 162064117) has the molecular formula C33H39F3N8OS and a molecular weight of 652.79 g/mol. Its IUPAC name is 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile
PubChem CID162064117
Molecular FormulaC33H39F3N8OS
Molecular Weight652.79 g/mol
Exact Mass652.29
IUPAC Name5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile
SMILESCCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CCN4CCN(C)C(=O)C4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C33H39F3N8OS/c1-4-29-39-31(27-16-25(17-33(34,35)36)46-32(27)40-29)38-23-7-9-42(10-8-23)19-22-5-6-28-26(21(22)2)15-24(18-37)44(28)14-13-43-12-11-41(3)30(45)20-43/h5-6,15-16,23H,4,7-14,17,19-20H2,1-3H3,(H,38,39,40)
InChIKeyZAFOZWAPZCFAJA-UHFFFAOYSA-N
XLogP5.34
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile with MolForge

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Related Compounds

1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
CID 157331945
5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile
CID 146796585
5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
CID 158614898
2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157349116
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-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 118888674
1-[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]ethyl]-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 130375978
1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-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 130440637
1-[(2S)-2-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-(2,2,2-trideuterioethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 158017532
N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide
CID 138498779
1-[2-(6-azaspiro[3.5]nonan-6-yl)ethyl]-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 161187814
N-[3-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]prop-1-en-2-yl]-2-methylpropanamide
CID 138498714
1-[2-(2,7-diazaspiro[3.5]nonan-7-yl)ethyl]-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 130380817

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile?
The IUPAC name of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile (CID 162064117) is 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile.
What is the SMILES notation for 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile?
The canonical SMILES for 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile is CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CCN4CCN(C)C(=O)C4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile?
The InChIKey is ZAFOZWAPZCFAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N8OS/c1-4-29-39-31(27-16-25(17-33(34,35)36)46-32(27)40-29)38-23-7-9-42(10-8-23)19-22-5-6-28-26(21(22)2)15-24(18-37)44(28)14-13-43-12-11-41(3)30(45)20-43/h5-6,15-16,23H,4,7-14,17,19-20H2,1-3H3,(H,38,39,40).
What are the key properties of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile?
5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile has a molecular weight of 652.79 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile is sourced from PubChem (CID 162064117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).