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

C29H29F3N8S2 — CID 118950457

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

1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 118950457) has the molecular formula C29H29F3N8S2 and a molecular weight of 610.74 g/mol. Its IUPAC name is 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 118950457
• Molecular Formula: C29H29F3N8S2
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.19
• IUPAC Name: 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCc1csc(N)n1
• InChI: InChI=1S/C29H29F3N8S2/c1-17-18(2-3-25-23(17)10-21(13-33)40(25)9-6-20-15-41-28(34)38-20)14-39-7-4-19(5-8-39)37-26-24-11-22(12-29(30,31)32)42-27(24)36-16-35-26/h2-3,10-11,15-16,19H,4-9,12,14H2,1H3,(H2,34,38)(H,35,36,37)
• InChIKey: TVLSSEDQLWXDFQ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 108.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-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 118950457) is 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

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

The canonical SMILES for 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCc1csc(N)n1.

What is the InChIKey of 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is TVLSSEDQLWXDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8S2/c1-17-18(2-3-25-23(17)10-21(13-33)40(25)9-6-20-15-41-28(34)38-20)14-39-7-4-19(5-8-39)37-26-24-11-22(12-29(30,31)32)42-27(24)36-16-35-26/h2-3,10-11,15-16,19H,4-9,12,14H2,1H3,(H2,34,38)(H,35,36,37).

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

1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 610.74 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 118950457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).