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

C37H45F3N8O2S2 — CID 138497566

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

5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile (PubChem CID 138497566) has the molecular formula C37H45F3N8O2S2 and a molecular weight of 754.95 g/mol. Its IUPAC name is 5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
• PubChem CID: 138497566
• Molecular Formula: C37H45F3N8O2S2
• Molecular Weight: 754.95 g/mol
• Exact Mass: 754.31
• IUPAC Name: 5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC3(CCN(c4nc(NC5CC5)nc5sc(CC(F)(F)F)cc45)C3)C2)ccc2c1cc(C#N)n2CCN1CCC(S(C)(=O)=O)CC1
• InChI: InChI=1S/C37H45F3N8O2S2/c1-24-25(3-6-32-30(24)17-27(20-41)48(32)16-15-45-11-7-29(8-12-45)52(2,49)50)21-46-13-9-36(22-46)10-14-47(23-36)33-31-18-28(19-37(38,39)40)51-34(31)44-35(43-33)42-26-4-5-26/h3,6,17-18,26,29H,4-5,7-16,19,21-23H2,1-2H3,(H,42,43,44)
• InChIKey: HVKFIDGFKAUPJW-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.95
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?

The IUPAC name of 5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile (CID 138497566) is 5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile.

What is the SMILES notation for 5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?

The canonical SMILES for 5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile is Cc1c(CN2CCC3(CCN(c4nc(NC5CC5)nc5sc(CC(F)(F)F)cc45)C3)C2)ccc2c1cc(C#N)n2CCN1CCC(S(C)(=O)=O)CC1.

What is the InChIKey of 5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?

The InChIKey is HVKFIDGFKAUPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N8O2S2/c1-24-25(3-6-32-30(24)17-27(20-41)48(32)16-15-45-11-7-29(8-12-45)52(2,49)50)21-46-13-9-36(22-46)10-14-47(23-36)33-31-18-28(19-37(38,39)40)51-34(31)44-35(43-33)42-26-4-5-26/h3,6,17-18,26,29H,4-5,7-16,19,21-23H2,1-2H3,(H,42,43,44).

What are the key properties of 5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?

5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile has a molecular weight of 754.95 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2-(cyclopropylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile is sourced from PubChem (CID 138497566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).