1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone

C26H33F3N8O2S — CID 118346950

About 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 118346950) has the molecular formula C26H33F3N8O2S and a molecular weight of 578.67 g/mol. Its IUPAC name is 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone
• PubChem CID: 118346950
• Molecular Formula: C26H33F3N8O2S
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.24
• IUPAC Name: 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone
• SMILES: CN(Cc1csc2c(-c3cnc(N)cc3C(F)(F)F)nc(N3CCCCC3)nc12)CN1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C26H33F3N8O2S/c1-34(16-35-7-9-36(10-8-35)21(39)14-38)13-17-15-40-24-22(17)32-25(37-5-3-2-4-6-37)33-23(24)18-12-31-20(30)11-19(18)26(27,28)29/h11-12,15,38H,2-10,13-14,16H2,1H3,(H2,30,31)
• InChIKey: JNFCWJZLBINLDV-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 114.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone (CID 118346950) is 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone is CN(Cc1csc2c(-c3cnc(N)cc3C(F)(F)F)nc(N3CCCCC3)nc12)CN1CCN(C(=O)CO)CC1.

What is the InChIKey of 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone?

The InChIKey is JNFCWJZLBINLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N8O2S/c1-34(16-35-7-9-36(10-8-35)21(39)14-38)13-17-15-40-24-22(17)32-25(37-5-3-2-4-6-37)33-23(24)18-12-31-20(30)11-19(18)26(27,28)29/h11-12,15,38H,2-10,13-14,16H2,1H3,(H2,30,31).

What are the key properties of 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone?

1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 578.67 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 118346950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).