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

C32H34F3N7O3S — CID 138497586

IUPAC5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile
SMILESCOc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@@H]5CNC(=O)CO5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C32H34F3N7O3S/c1-19-20(3-4-26-24(19)9-21(12-36)42(26)15-22-13-37-27(43)16-45-22)14-40-7-5-31(17-40)6-8-41(18-31)28-25-10-23(11-32(33,34)35)46-29(25)39-30(38-28)44-2/h3-4,9-10,22H,5-8,11,13-18H2,1-2H3,(H,37,43)/t22-,31?/m0/s1
InChIKeyFPDQYILBFDEDAH-DEUJGTPJSA-N
MW653.73 g/mol
LogP4.56
Rot. Bonds7

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

5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile (PubChem CID 138497586) has the molecular formula C32H34F3N7O3S and a molecular weight of 653.73 g/mol. Its IUPAC name is 5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile
PubChem CID138497586
Molecular FormulaC32H34F3N7O3S
Molecular Weight653.73 g/mol
Exact Mass653.24
IUPAC Name5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile
SMILESCOc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@@H]5CNC(=O)CO5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C32H34F3N7O3S/c1-19-20(3-4-26-24(19)9-21(12-36)42(26)15-22-13-37-27(43)16-45-22)14-40-7-5-31(17-40)6-8-41(18-31)28-25-10-23(11-32(33,34)35)46-29(25)39-30(38-28)44-2/h3-4,9-10,22H,5-8,11,13-18H2,1-2H3,(H,37,43)/t22-,31?/m0/s1
InChIKeyFPDQYILBFDEDAH-DEUJGTPJSA-N
XLogP4.56
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.73
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indole-2-carbonitrile
CID 138497691
1-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
CID 138497736
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-piperazin-1-ylpropyl)indole-2-carbonitrile
CID 142548404
4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide
CID 138497587
tert-butyl N-[3-[[2-cyano-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]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138497502
4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile
CID 161132508
5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
CID 161066361
5-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
CID 147600437
2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide
CID 138497632
5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperidin-1-yl)butyl]indole-2-carbonitrile
CID 138497538
4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide
CID 138497516
4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide
CID 146786731

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile (CID 138497586) is 5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile is COc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@@H]5CNC(=O)CO5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile?
The InChIKey is FPDQYILBFDEDAH-DEUJGTPJSA-N. The full InChI is InChI=1S/C32H34F3N7O3S/c1-19-20(3-4-26-24(19)9-21(12-36)42(26)15-22-13-37-27(43)16-45-22)14-40-7-5-31(17-40)6-8-41(18-31)28-25-10-23(11-32(33,34)35)46-29(25)39-30(38-28)44-2/h3-4,9-10,22H,5-8,11,13-18H2,1-2H3,(H,37,43)/t22-,31?/m0/s1.
What are the key properties of 5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile?
5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile has a molecular weight of 653.73 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[[(2S)-5-oxomorpholin-2-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 138497586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).