tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate

C26H32F3N7O3S — CID 118012138

About tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 118012138) has the molecular formula C26H32F3N7O3S and a molecular weight of 579.65 g/mol. Its IUPAC name is tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 118012138
• Molecular Formula: C26H32F3N7O3S
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.22
• IUPAC Name: tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2csc3c(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)nc23)CC1
• InChI: InChI=1S/C26H32F3N7O3S/c1-25(2,3)39-24(37)36-6-4-34(5-7-36)14-16-15-40-22-20(16)32-23(35-8-10-38-11-9-35)33-21(22)17-13-31-19(30)12-18(17)26(27,28)29/h12-13,15H,4-11,14H2,1-3H3,(H2,30,31)
• InChIKey: JGFWECQUBCMVKJ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate (CID 118012138) is tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2csc3c(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)nc23)CC1.

What is the InChIKey of tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?

The InChIKey is JGFWECQUBCMVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O3S/c1-25(2,3)39-24(37)36-6-4-34(5-7-36)14-16-15-40-22-20(16)32-23(35-8-10-38-11-9-35)33-21(22)17-13-31-19(30)12-18(17)26(27,28)29/h12-13,15H,4-11,14H2,1-3H3,(H2,30,31).

What are the key properties of tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 579.65 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118012138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).