4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile

C104H111BrF3N33O9S5 — CID 162014685

About 4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile

4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 162014685) has the molecular formula C104H111BrF3N33O9S5 and a molecular weight of 2264.49 g/mol. Its IUPAC name is 4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile
• PubChem CID: 162014685
• Molecular Formula: C104H111BrF3N33O9S5
• Molecular Weight: 2264.49 g/mol
• Exact Mass: 2261.70
• IUPAC Name: 4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile
• SMILES: C#Cc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1.CCCCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1.CCc1cc2c(N3CCN(C(=O)CC#N)CC3)ncnc2s1.O=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(Br)cc23)CC1.O=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
• InChI: InChI=1S/C25H31N7O2S.C22H22F3N7O2S.C22H21N7O2S.C20H20BrN7O2S.C15H17N5OS/c1-2-3-4-8-19-17-20-24(26-18-27-25(20)35-19)31-14-12-30(13-15-31)23(33)11-7-16-34-32-22-10-6-5-9-21(22)28-29-32;23-22(24,25)13-15-12-16-20(26-14-27-21(16)35-15)31-9-7-30(8-10-31)19(33)6-3-11-34-32-18-5-2-1-4-17(18)28-29-32;1-2-16-14-17-21(23-15-24-22(17)32-16)28-11-9-27(10-12-28)20(30)8-5-13-31-29-19-7-4-3-6-18(19)25-26-29;21-17-12-14-19(22-13-23-20(14)31-17)27-9-7-26(8-10-27)18(29)6-3-11-30-28-16-5-2-1-4-15(16)24-25-28;1-2-11-9-12-14(17-10-18-15(12)22-11)20-7-5-19(6-8-20)13(21)3-4-16/h5-6,9-10,17-18H,2-4,7-8,11-16H2,1H3;1-2,4-5,12,14H,3,6-11,13H2;1,3-4,6-7,14-15H,5,8-13H2;1-2,4-5,12-13H,3,6-11H2;9-10H,2-3,5-8H2,1H3
• InChIKey: YTYGIANXDPOYMG-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 430.20 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 32
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2264.49
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile (CID 162014685) is 4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile is C#Cc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1.CCCCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)ncnc2s1.CCc1cc2c(N3CCN(C(=O)CC#N)CC3)ncnc2s1.O=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(Br)cc23)CC1.O=C(CCCOn1nnc2ccccc21)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.

What is the InChIKey of 4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile?

The InChIKey is YTYGIANXDPOYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S.C22H22F3N7O2S.C22H21N7O2S.C20H20BrN7O2S.C15H17N5OS/c1-2-3-4-8-19-17-20-24(26-18-27-25(20)35-19)31-14-12-30(13-15-31)23(33)11-7-16-34-32-22-10-6-5-9-21(22)28-29-32;23-22(24,25)13-15-12-16-20(26-14-27-21(16)35-15)31-9-7-30(8-10-31)19(33)6-3-11-34-32-18-5-2-1-4-17(18)28-29-32;1-2-16-14-17-21(23-15-24-22(17)32-16)28-11-9-27(10-12-28)20(30)8-5-13-31-29-19-7-4-3-6-18(19)25-26-29;21-17-12-14-19(22-13-23-20(14)31-17)27-9-7-26(8-10-27)18(29)6-3-11-30-28-16-5-2-1-4-15(16)24-25-28;1-2-11-9-12-14(17-10-18-15(12)22-11)20-7-5-19(6-8-20)13(21)3-4-16/h5-6,9-10,17-18H,2-4,7-8,11-16H2,1H3;1-2,4-5,12,14H,3,6-11,13H2;1,3-4,6-7,14-15H,5,8-13H2;1-2,4-5,12-13H,3,6-11H2;9-10H,2-3,5-8H2,1H3.

What are the key properties of 4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile?

4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 2264.49 g/mol, XLogP of 13.37, 32 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzotriazol-1-yloxy)-1-[4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-(6-pentylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;4-(benzotriazol-1-yloxy)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 162014685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).