tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid

C62H76F6N12O7S2 — CID 165084404

About tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid

tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid (PubChem CID 165084404) has the molecular formula C62H76F6N12O7S2 and a molecular weight of 1279.49 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid
• PubChem CID: 165084404
• Molecular Formula: C62H76F6N12O7S2
• Molecular Weight: 1279.49 g/mol
• Exact Mass: 1278.53
• IUPAC Name: tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
• InChI: InChI=1S/C31H37F3N6O3S.C22H21F3N4O2S.C9H18N2O2/c1-29(2,3)43-28(42)39-12-10-38(11-13-39)27(41)20-4-6-21(7-5-20)37-22-15-30(16-22)8-9-40(18-30)25-24-14-23(17-31(32,33)34)44-26(24)36-19-35-25;23-22(24,25)10-16-7-17-18(26-12-27-19(17)32-16)29-6-5-21(11-29)8-15(9-21)28-14-3-1-13(2-4-14)20(30)31;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-7,14,19,22,37H,8-13,15-18H2,1-3H3;1-4,7,12,15,28H,5-6,8-11H2,(H,30,31);10H,4-7H2,1-3H3
• InChIKey: VQKSVUIWESOOCQ-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 210.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.49
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid?

The IUPAC name of tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid (CID 165084404) is tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid.

What is the SMILES notation for tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid?

The canonical SMILES for tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.

What is the InChIKey of tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid?

The InChIKey is VQKSVUIWESOOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O3S.C22H21F3N4O2S.C9H18N2O2/c1-29(2,3)43-28(42)39-12-10-38(11-13-39)27(41)20-4-6-21(7-5-20)37-22-15-30(16-22)8-9-40(18-30)25-24-14-23(17-31(32,33)34)44-26(24)36-19-35-25;23-22(24,25)10-16-7-17-18(26-12-27-19(17)32-16)29-6-5-21(11-29)8-15(9-21)28-14-3-1-13(2-4-14)20(30)31;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-7,14,19,22,37H,8-13,15-18H2,1-3H3;1-4,7,12,15,28H,5-6,8-11H2,(H,30,31);10H,4-7H2,1-3H3.

What are the key properties of tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid?

tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid has a molecular weight of 1279.49 g/mol, XLogP of 11.75, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl piperazine-1-carboxylate;tert-butyl 4-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoyl]piperazine-1-carboxylate;4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzoic acid is sourced from PubChem (CID 165084404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).