4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile

C28H28F3N5S — CID 157141317

About 4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile

4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (PubChem CID 157141317) has the molecular formula C28H28F3N5S and a molecular weight of 523.63 g/mol. Its IUPAC name is 4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
• PubChem CID: 157141317
• Molecular Formula: C28H28F3N5S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.20
• IUPAC Name: 4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
• SMILES: C/C=C/c1nc(NC2CCN(Cc3ccc4c(c3C)C=C(C#N)C4)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C28H28F3N5S/c1-3-4-25-34-26(24-13-22(14-28(29,30)31)37-27(24)35-25)33-21-7-9-36(10-8-21)16-20-6-5-19-11-18(15-32)12-23(19)17(20)2/h3-6,12-13,21H,7-11,14,16H2,1-2H3,(H,33,34,35)/b4-3+
• InChIKey: AKFKXGYMOYEGIJ-ONEGZZNKSA-N
• XLogP: 6.68
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?

The IUPAC name of 4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (CID 157141317) is 4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile.

What is the SMILES notation for 4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?

The canonical SMILES for 4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile is C/C=C/c1nc(NC2CCN(Cc3ccc4c(c3C)C=C(C#N)C4)CC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?

The InChIKey is AKFKXGYMOYEGIJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H28F3N5S/c1-3-4-25-34-26(24-13-22(14-28(29,30)31)37-27(24)35-25)33-21-7-9-36(10-8-21)16-20-6-5-19-11-18(15-32)12-23(19)17(20)2/h3-6,12-13,21H,7-11,14,16H2,1-2H3,(H,33,34,35)/b4-3+.

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

4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile has a molecular weight of 523.63 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile is sourced from PubChem (CID 157141317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).