1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide

C67H91F6I6N16O7- — CID 162231195

IUPAC1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)O)CC3)n2)CC1.CCN1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(N6CCNCC6)cccc54)n3)CC2)CC1.CCN1CCNCC1.I.II.I[I-]I.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H40N8O.C28H36N6O4.C6H14N2.C4F6O2.I3.I2.HI/c1-2-34-18-20-36(21-19-34)28(38)22-6-8-23(9-7-22)32-29-31-12-10-27(33-29)37-15-11-24-25(4-3-5-26(24)37)35-16-13-30-14-17-35;1-28(2,3)38-27(37)33-17-15-32(16-18-33)22-5-4-6-23-21(22)12-14-34(23)24-11-13-29-26(31-24)30-20-9-7-19(8-10-20)25(35)36;1-2-8-5-3-7-4-6-8;5-3(6,7)1(11)2(12)4(8,9)10;1-3-2;1-2;/h3-5,10-12,15,22-23,30H,2,6-9,13-14,16-21H2,1H3,(H,31,32,33);4-6,11-14,19-20H,7-10,15-18H2,1-3H3,(H,35,36)(H,29,30,31);7H,2-6H2,1H3;;;;1H/q;;;;-1;;
InChIKeyXWNFSZVWHWLKKZ-UHFFFAOYSA-N
MW2107.98 g/mol
LogP9.82
Rot. Bonds13

About 1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide

1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide (PubChem CID 162231195) has the molecular formula C67H91F6I6N16O7- and a molecular weight of 2107.98 g/mol. Its IUPAC name is 1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Name1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide
PubChem CID162231195
Molecular FormulaC67H91F6I6N16O7-
Molecular Weight2107.98 g/mol
Exact Mass2107.14
IUPAC Name1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)O)CC3)n2)CC1.CCN1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(N6CCNCC6)cccc54)n3)CC2)CC1.CCN1CCNCC1.I.II.I[I-]I.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H40N8O.C28H36N6O4.C6H14N2.C4F6O2.I3.I2.HI/c1-2-34-18-20-36(21-19-34)28(38)22-6-8-23(9-7-22)32-29-31-12-10-27(33-29)37-15-11-24-25(4-3-5-26(24)37)35-16-13-30-14-17-35;1-28(2,3)38-27(37)33-17-15-32(16-18-33)22-5-4-6-23-21(22)12-14-34(23)24-11-13-29-26(31-24)30-20-9-7-19(8-10-20)25(35)36;1-2-8-5-3-7-4-6-8;5-3(6,7)1(11)2(12)4(8,9)10;1-3-2;1-2;/h3-5,10-12,15,22-23,30H,2,6-9,13-14,16-21H2,1H3,(H,31,32,33);4-6,11-14,19-20H,7-10,15-18H2,1-3H3,(H,35,36)(H,29,30,31);7H,2-6H2,1H3;;;;1H/q;;;;-1;;
InChIKeyXWNFSZVWHWLKKZ-UHFFFAOYSA-N
XLogP9.82
TPSA243.79 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002107.98
LogP ≤ 59.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide?
The IUPAC name of 1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide (CID 162231195) is 1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for 1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for 1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide is CC(C)(C)OC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(NC3CCC(C(=O)O)CC3)n2)CC1.CCN1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(N6CCNCC6)cccc54)n3)CC2)CC1.CCN1CCNCC1.I.II.I[I-]I.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide?
The InChIKey is XWNFSZVWHWLKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O.C28H36N6O4.C6H14N2.C4F6O2.I3.I2.HI/c1-2-34-18-20-36(21-19-34)28(38)22-6-8-23(9-7-22)32-29-31-12-10-27(33-29)37-15-11-24-25(4-3-5-26(24)37)35-16-13-30-14-17-35;1-28(2,3)38-27(37)33-17-15-32(16-18-33)22-5-4-6-23-21(22)12-14-34(23)24-11-13-29-26(31-24)30-20-9-7-19(8-10-20)25(35)36;1-2-8-5-3-7-4-6-8;5-3(6,7)1(11)2(12)4(8,9)10;1-3-2;1-2;/h3-5,10-12,15,22-23,30H,2,6-9,13-14,16-21H2,1H3,(H,31,32,33);4-6,11-14,19-20H,7-10,15-18H2,1-3H3,(H,35,36)(H,29,30,31);7H,2-6H2,1H3;;;;1H/q;;;;-1;;.
What are the key properties of 1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide?
1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide has a molecular weight of 2107.98 g/mol, XLogP of 9.82, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpiperazine;(4-ethylpiperazin-1-yl)-[4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanone;1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-[[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 162231195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).