1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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

C33H41F3N8O3S2 — CID 130440689

IUPAC1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)C(CO)C1
InChIInChI=1S/C33H41F3N8O3S2/c1-21(42-10-11-44(49(3,46)47)26(18-42)19-45)16-43-25(15-37)12-28-22(2)23(4-5-30(28)43)17-41-8-6-24(7-9-41)40-31-29-13-27(14-33(34,35)36)48-32(29)39-20-38-31/h4-5,12-13,20-21,24,26,45H,6-11,14,16-19H2,1-3H3,(H,38,39,40)
InChIKeyUQABHLBBHOPSJL-UHFFFAOYSA-N
MW718.87 g/mol
LogP4.33
Rot. Bonds10

About 1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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

1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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 (PubChem CID 130440689) has the molecular formula C33H41F3N8O3S2 and a molecular weight of 718.87 g/mol. Its IUPAC name is 1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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.

Molecular Properties

Compound Name1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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
PubChem CID130440689
Molecular FormulaC33H41F3N8O3S2
Molecular Weight718.87 g/mol
Exact Mass718.27
IUPAC Name1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)C(CO)C1
InChIInChI=1S/C33H41F3N8O3S2/c1-21(42-10-11-44(49(3,46)47)26(18-42)19-45)16-43-25(15-37)12-28-22(2)23(4-5-30(28)43)17-41-8-6-24(7-9-41)40-31-29-13-27(14-33(34,35)36)48-32(29)39-20-38-31/h4-5,12-13,20-21,24,26,45H,6-11,14,16-19H2,1-3H3,(H,38,39,40)
InChIKeyUQABHLBBHOPSJL-UHFFFAOYSA-N
XLogP4.33
TPSA130.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.87
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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?
The IUPAC name of 1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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 130440689) is 1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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.
What is the SMILES notation for 1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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?
The canonical SMILES for 1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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 is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)C(CO)C1.
What is the InChIKey of 1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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?
The InChIKey is UQABHLBBHOPSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N8O3S2/c1-21(42-10-11-44(49(3,46)47)26(18-42)19-45)16-43-25(15-37)12-28-22(2)23(4-5-30(28)43)17-41-8-6-24(7-9-41)40-31-29-13-27(14-33(34,35)36)48-32(29)39-20-38-31/h4-5,12-13,20-21,24,26,45H,6-11,14,16-19H2,1-3H3,(H,38,39,40).
What are the key properties of 1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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?
1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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 has a molecular weight of 718.87 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(hydroxymethyl)-4-methylsulfonylpiperazin-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 is sourced from PubChem (CID 130440689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).