5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile

C31H37F3N8O2S2 — CID 155129421

About 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile

5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile (PubChem CID 155129421) has the molecular formula C31H37F3N8O2S2 and a molecular weight of 674.82 g/mol. Its IUPAC name is 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile
• PubChem CID: 155129421
• Molecular Formula: C31H37F3N8O2S2
• Molecular Weight: 674.82 g/mol
• Exact Mass: 674.24
• IUPAC Name: 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)C1CCNS(=O)(=O)C1
• InChI: InChI=1S/C31H37F3N8O2S2/c1-18(21-5-8-37-46(43,44)17-21)15-42-23(14-35)11-25-19(2)20(3-4-27(25)42)16-41-9-6-22(7-10-41)38-28-26-12-24(13-31(32,33)34)45-29(26)40-30(36)39-28/h3-4,11-12,18,21-22,37H,5-10,13,15-17H2,1-2H3,(H3,36,38,39,40)/t18-,21?/m0/s1
• InChIKey: WUJHVYIFQXHNHT-YMXDCFFPSA-N
• XLogP: 5.16
• TPSA: 141.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.82
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile?

The IUPAC name of 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile (CID 155129421) is 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile.

What is the SMILES notation for 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile?

The canonical SMILES for 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile is Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)C1CCNS(=O)(=O)C1.

What is the InChIKey of 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile?

The InChIKey is WUJHVYIFQXHNHT-YMXDCFFPSA-N. The full InChI is InChI=1S/C31H37F3N8O2S2/c1-18(21-5-8-37-46(43,44)17-21)15-42-23(14-35)11-25-19(2)20(3-4-27(25)42)16-41-9-6-22(7-10-41)38-28-26-12-24(13-31(32,33)34)45-29(26)40-30(36)39-28/h3-4,11-12,18,21-22,37H,5-10,13,15-17H2,1-2H3,(H3,36,38,39,40)/t18-,21?/m0/s1.

What are the key properties of 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile?

5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile has a molecular weight of 674.82 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile is sourced from PubChem (CID 155129421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).