4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile

C27H27F3N6S — CID 129286327

About 4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile

4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 129286327) has the molecular formula C27H27F3N6S and a molecular weight of 524.62 g/mol. Its IUPAC name is 4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 129286327
• Molecular Formula: C27H27F3N6S
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.20
• IUPAC Name: 4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)C2)ccc2[nH]c(C#N)cc12
• InChI: InChI=1S/C27H27F3N6S/c1-17-18(2-3-23-21(17)10-19(13-31)34-23)14-35-7-4-26(15-35)5-8-36(9-6-26)24-22-11-20(12-27(28,29)30)37-25(22)33-16-32-24/h2-3,10-11,16,34H,4-9,12,14-15H2,1H3
• InChIKey: LYVUOMLMCZLZRK-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 71.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile?

The IUPAC name of 4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile (CID 129286327) is 4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile.

What is the SMILES notation for 4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile?

The canonical SMILES for 4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile is Cc1c(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)C2)ccc2[nH]c(C#N)cc12.

What is the InChIKey of 4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile?

The InChIKey is LYVUOMLMCZLZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6S/c1-17-18(2-3-23-21(17)10-19(13-31)34-23)14-35-7-4-26(15-35)5-8-36(9-6-26)24-22-11-20(12-27(28,29)30)37-25(22)33-16-32-24/h2-3,10-11,16,34H,4-9,12,14-15H2,1H3.

What are the key properties of 4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile?

4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 524.62 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 129286327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).