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

C26H25F4N7S — CID 118591848

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

1-(2-aminoprop-2-enyl)-3-fluoro-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 118591848) has the molecular formula C26H25F4N7S and a molecular weight of 543.59 g/mol. Its IUPAC name is 1-(2-aminoprop-2-enyl)-3-fluoro-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-aminoprop-2-enyl)-3-fluoro-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 118591848
• Molecular Formula: C26H25F4N7S
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.18
• IUPAC Name: 1-(2-aminoprop-2-enyl)-3-fluoro-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C=C(N)Cn1c(C#N)c(F)c2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
• InChI: InChI=1S/C26H25F4N7S/c1-15(32)12-37-21-3-2-16(8-19(21)23(27)22(37)11-31)13-36-6-4-17(5-7-36)35-24-20-9-18(10-26(28,29)30)38-25(20)34-14-33-24/h2-3,8-9,14,17H,1,4-7,10,12-13,32H2,(H,33,34,35)
• InChIKey: YSBFAXAHZPSSIC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 95.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoprop-2-enyl)-3-fluoro-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-aminoprop-2-enyl)-3-fluoro-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 118591848) is 1-(2-aminoprop-2-enyl)-3-fluoro-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-aminoprop-2-enyl)-3-fluoro-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-aminoprop-2-enyl)-3-fluoro-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C=C(N)Cn1c(C#N)c(F)c2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.

What is the InChIKey of 1-(2-aminoprop-2-enyl)-3-fluoro-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 YSBFAXAHZPSSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N7S/c1-15(32)12-37-21-3-2-16(8-19(21)23(27)22(37)11-31)13-36-6-4-17(5-7-36)35-24-20-9-18(10-26(28,29)30)38-25(20)34-14-33-24/h2-3,8-9,14,17H,1,4-7,10,12-13,32H2,(H,33,34,35).

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

1-(2-aminoprop-2-enyl)-3-fluoro-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 543.59 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminoprop-2-enyl)-3-fluoro-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 118591848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).