4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid

C27H33F3N6O3S — CID 44527191

About 4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid

4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527191) has the molecular formula C27H33F3N6O3S and a molecular weight of 578.66 g/mol. Its IUPAC name is 4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527191
• Molecular Formula: C27H33F3N6O3S
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.23
• IUPAC Name: 4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCN1CCCCC1)N1CCCN(c2ncnc3cc(-c4ccccc4)sc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32N6OS.C2HF3O2/c32-25(26-10-15-29-11-5-2-6-12-29)31-14-7-13-30(16-17-31)24-23-21(27-19-28-24)18-22(33-23)20-8-3-1-4-9-20;3-2(4,5)1(6)7/h1,3-4,8-9,18-19H,2,5-7,10-17H2,(H,26,32);(H,6,7)
• InChIKey: STCVOIRTDLEDTG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 44527191) is 4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCCCC1)N1CCCN(c2ncnc3cc(-c4ccccc4)sc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is STCVOIRTDLEDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6OS.C2HF3O2/c32-25(26-10-15-29-11-5-2-6-12-29)31-14-7-13-30(16-17-31)24-23-21(27-19-28-24)18-22(33-23)20-8-3-1-4-9-20;3-2(4,5)1(6)7/h1,3-4,8-9,18-19H,2,5-7,10-17H2,(H,26,32);(H,6,7).

What are the key properties of 4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid?

4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 578.66 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).