6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile

C25H25F3N6OS — CID 90453190

IUPAC6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
SMILESCCOc1cc2[nH]c(C#N)cc2cc1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C25H25F3N6OS/c1-2-35-22-10-21-15(8-18(12-29)32-21)7-16(22)13-34-5-3-17(4-6-34)33-23-20-9-19(11-25(26,27)28)36-24(20)31-14-30-23/h7-10,14,17,32H,2-6,11,13H2,1H3,(H,30,31,33)
InChIKeyBAOZMBPXQIZDNW-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.62
Rot. Bonds7

About 6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile

6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 90453190) has the molecular formula C25H25F3N6OS and a molecular weight of 514.58 g/mol. Its IUPAC name is 6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
PubChem CID90453190
Molecular FormulaC25H25F3N6OS
Molecular Weight514.58 g/mol
Exact Mass514.18
IUPAC Name6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
SMILESCCOc1cc2[nH]c(C#N)cc2cc1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C25H25F3N6OS/c1-2-35-22-10-21-15(8-18(12-29)32-21)7-16(22)13-34-5-3-17(4-6-34)33-23-20-9-19(11-25(26,27)28)36-24(20)31-14-30-23/h7-10,14,17,32H,2-6,11,13H2,1H3,(H,30,31,33)
InChIKeyBAOZMBPXQIZDNW-UHFFFAOYSA-N
XLogP5.62
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile with MolForge

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Related Compounds

6-Methoxy-5-[(4-{[6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidin-4-Yl]amino}piperidin-1-Yl)methyl]-1h-Indole-2-Carbonitrile
CID 90405035
6-Methoxy-4-Methyl-1-(1h-Pyrazol-4-Ylmethyl)-5-[(4-{[6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidin-4-Yl]amino}piperidin-1-Yl)methyl]-1h-Indole-2-Carbonitrile
CID 117636649
6-hydroxy-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CID 86297634
1-((1H-pyrazol-4-yl)methyl)-6-hydroxy-5-((4-((6-(2,2,2-trifluoroethyl)thieno(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CID 117636625
6-methoxy-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 117636626
6-Hydroxy-1-(2-hydroxyethyl)-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 117636627
6-hydroxy-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 117636628
2-[2-Cyano-6-methoxy-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide
CID 117636629
1-(2-Hydroxyethyl)-6-methoxy-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 117636630
6-methoxy-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636641
6-methoxy-4-methyl-1-(2H-triazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636651
6-Methyl-4-(6-methylbenzo[d]thiazol-2-ylamino)-7-(3-(piperidin-1-yl)propoxy)quinoline-3-carbonitrile
CID 25022605

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?
The IUPAC name of 6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (CID 90453190) is 6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.
What is the SMILES notation for 6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?
The canonical SMILES for 6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is CCOc1cc2[nH]c(C#N)cc2cc1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC1.
What is the InChIKey of 6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?
The InChIKey is BAOZMBPXQIZDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6OS/c1-2-35-22-10-21-15(8-18(12-29)32-21)7-16(22)13-34-5-3-17(4-6-34)33-23-20-9-19(11-25(26,27)28)36-24(20)31-14-30-23/h7-10,14,17,32H,2-6,11,13H2,1H3,(H,30,31,33).
What are the key properties of 6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?
6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 514.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 90453190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).