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

C31H34F3N7O2S — CID 158398689

IUPAC6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESC=C1CO[C@@H](CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)CN1
InChIInChI=1S/C31H34F3N7O2S/c1-19-17-43-24(15-36-19)5-8-41-23(14-35)10-20-9-21(28(42-2)12-27(20)41)16-40-6-3-22(4-7-40)39-29-26-11-25(13-31(32,33)34)44-30(26)38-18-37-29/h9-12,18,22,24,36H,1,3-8,13,15-17H2,2H3,(H,37,38,39)/t24-/m0/s1
InChIKeyLPEBCVJKIQASEI-DEOSSOPVSA-N
MW625.72 g/mol
LogP5.60
Rot. Bonds9

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

6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 158398689) has the molecular formula C31H34F3N7O2S and a molecular weight of 625.72 g/mol. Its IUPAC name is 6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-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 Name6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
PubChem CID158398689
Molecular FormulaC31H34F3N7O2S
Molecular Weight625.72 g/mol
Exact Mass625.24
IUPAC Name6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESC=C1CO[C@@H](CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)CN1
InChIInChI=1S/C31H34F3N7O2S/c1-19-17-43-24(15-36-19)5-8-41-23(14-35)10-20-9-21(28(42-2)12-27(20)41)16-40-6-3-22(4-7-40)39-29-26-11-25(13-31(32,33)34)44-30(26)38-18-37-29/h9-12,18,22,24,36H,1,3-8,13,15-17H2,2H3,(H,37,38,39)/t24-/m0/s1
InChIKeyLPEBCVJKIQASEI-DEOSSOPVSA-N
XLogP5.60
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-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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Related Compounds

6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 158398692
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-[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
3-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide
CID 90453211
4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130375993
1-(cyclopropylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 86297080
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
1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130376034
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-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-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;phosphorosomethane
CID 142437559
4-methyl-1-[2-(1-propanoylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 145039396
1-[2-(2-amino-1,3-thiazol-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 118950457

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-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 6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 158398689) is 6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-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 6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-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 6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C=C1CO[C@@H](CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)CN1.
What is the InChIKey of 6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-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 LPEBCVJKIQASEI-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H34F3N7O2S/c1-19-17-43-24(15-36-19)5-8-41-23(14-35)10-20-9-21(28(42-2)12-27(20)41)16-40-6-3-22(4-7-40)39-29-26-11-25(13-31(32,33)34)44-30(26)38-18-37-29/h9-12,18,22,24,36H,1,3-8,13,15-17H2,2H3,(H,37,38,39)/t24-/m0/s1.
What are the key properties of 6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-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 625.72 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-[2-[(2S)-5-methylidenemorpholin-2-yl]ethyl]-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 158398689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).