2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide

C33H40F3N9OS — CID 130375989

About 2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide

2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide (PubChem CID 130375989) has the molecular formula C33H40F3N9OS and a molecular weight of 667.81 g/mol. Its IUPAC name is 2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: 2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide
• PubChem CID: 130375989
• Molecular Formula: C33H40F3N9OS
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.30
• IUPAC Name: 2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(C)C(N)=O)CC1
• InChI: InChI=1S/C33H40F3N9OS/c1-21-23(3-4-29-27(21)15-25(18-37)45(29)14-11-42-9-12-44(13-10-42)22(2)30(38)46)19-43-7-5-24(6-8-43)41-31-28-16-26(17-33(34,35)36)47-32(28)40-20-39-31/h3-4,15-16,20,22,24H,5-14,17,19H2,1-2H3,(H2,38,46)(H,39,40,41)
• InChIKey: RLGHLNGUWWFIOV-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 119.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide?

The IUPAC name of 2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide (CID 130375989) is 2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide.

What is the SMILES notation for 2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide?

The canonical SMILES for 2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(C)C(N)=O)CC1.

What is the InChIKey of 2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide?

The InChIKey is RLGHLNGUWWFIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N9OS/c1-21-23(3-4-29-27(21)15-25(18-37)45(29)14-11-42-9-12-44(13-10-42)22(2)30(38)46)19-43-7-5-24(6-8-43)41-31-28-16-26(17-33(34,35)36)47-32(28)40-20-39-31/h3-4,15-16,20,22,24H,5-14,17,19H2,1-2H3,(H2,38,46)(H,39,40,41).

What are the key properties of 2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide?

2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide has a molecular weight of 667.81 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 130375989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).