5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile

C36H45F3N8O2S2 — CID 138497556

IUPAC5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
SMILESCCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CCN5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C36H45F3N8O2S2/c1-4-41-34-42-32(30-18-27(19-36(37,38)39)50-33(30)43-34)46-14-10-35(23-46)9-13-45(22-35)21-25-5-6-31-29(24(25)2)17-26(20-40)47(31)16-15-44-11-7-28(8-12-44)51(3,48)49/h5-6,17-18,28H,4,7-16,19,21-23H2,1-3H3,(H,41,42,43)
InChIKeyLTSVPBJBCLGXSA-UHFFFAOYSA-N
MW742.94 g/mol
LogP5.97
Rot. Bonds10

About 5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile

5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile (PubChem CID 138497556) has the molecular formula C36H45F3N8O2S2 and a molecular weight of 742.94 g/mol. Its IUPAC name is 5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
PubChem CID138497556
Molecular FormulaC36H45F3N8O2S2
Molecular Weight742.94 g/mol
Exact Mass742.31
IUPAC Name5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
SMILESCCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CCN5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C36H45F3N8O2S2/c1-4-41-34-42-32(30-18-27(19-36(37,38)39)50-33(30)43-34)46-14-10-35(23-46)9-13-45(22-35)21-25-5-6-31-29(24(25)2)17-26(20-40)47(31)16-15-44-11-7-28(8-12-44)51(3,48)49/h5-6,17-18,28H,4,7-16,19,21-23H2,1-3H3,(H,41,42,43)
InChIKeyLTSVPBJBCLGXSA-UHFFFAOYSA-N
XLogP5.97
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.94
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?
The IUPAC name of 5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile (CID 138497556) is 5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile.
What is the SMILES notation for 5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?
The canonical SMILES for 5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile is CCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CCN5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?
The InChIKey is LTSVPBJBCLGXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N8O2S2/c1-4-41-34-42-32(30-18-27(19-36(37,38)39)50-33(30)43-34)46-14-10-35(23-46)9-13-45(22-35)21-25-5-6-31-29(24(25)2)17-26(20-40)47(31)16-15-44-11-7-28(8-12-44)51(3,48)49/h5-6,17-18,28H,4,7-16,19,21-23H2,1-3H3,(H,41,42,43).
What are the key properties of 5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?
5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile has a molecular weight of 742.94 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(ethylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile is sourced from PubChem (CID 138497556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).