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

C35H43F3N8O2S2 — CID 138497561

IUPAC4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
SMILESCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CCN5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C35H43F3N8O2S2/c1-23-24(4-5-30-28(23)16-25(19-39)46(30)15-14-43-10-6-27(7-11-43)50(3,47)48)20-44-12-8-34(21-44)9-13-45(22-34)31-29-17-26(18-35(36,37)38)49-32(29)42-33(40-2)41-31/h4-5,16-17,27H,6-15,18,20-22H2,1-3H3,(H,40,41,42)
InChIKeyGUDRIXRCADXDDM-UHFFFAOYSA-N
MW728.91 g/mol
LogP5.58
Rot. Bonds9

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

4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile (PubChem CID 138497561) has the molecular formula C35H43F3N8O2S2 and a molecular weight of 728.91 g/mol. Its IUPAC name is 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
PubChem CID138497561
Molecular FormulaC35H43F3N8O2S2
Molecular Weight728.91 g/mol
Exact Mass728.29
IUPAC Name4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
SMILESCNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CCN5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C35H43F3N8O2S2/c1-23-24(4-5-30-28(23)16-25(19-39)46(30)15-14-43-10-6-27(7-11-43)50(3,47)48)20-44-12-8-34(21-44)9-13-45(22-34)31-29-17-26(18-35(36,37)38)49-32(29)42-33(40-2)41-31/h4-5,16-17,27H,6-15,18,20-22H2,1-3H3,(H,40,41,42)
InChIKeyGUDRIXRCADXDDM-UHFFFAOYSA-N
XLogP5.58
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.91
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]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 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?
The IUPAC name of 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile (CID 138497561) is 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile.
What is the SMILES notation for 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?
The canonical SMILES for 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile is CNc1nc(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 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?
The InChIKey is GUDRIXRCADXDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N8O2S2/c1-23-24(4-5-30-28(23)16-25(19-39)46(30)15-14-43-10-6-27(7-11-43)50(3,47)48)20-44-12-8-34(21-44)9-13-45(22-34)31-29-17-26(18-35(36,37)38)49-32(29)42-33(40-2)41-31/h4-5,16-17,27H,6-15,18,20-22H2,1-3H3,(H,40,41,42).
What are the key properties of 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?
4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile has a molecular weight of 728.91 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile is sourced from PubChem (CID 138497561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).