4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione

C90H102F12N46O12 — CID 159419099

About 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione

4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione (PubChem CID 159419099) has the molecular formula C90H102F12N46O12 and a molecular weight of 2248.09 g/mol. Its IUPAC name is 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione.

Molecular Properties

• Compound Name: 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione
• PubChem CID: 159419099
• Molecular Formula: C90H102F12N46O12
• Molecular Weight: 2248.09 g/mol
• Exact Mass: 2246.86
• IUPAC Name: 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione
• SMILES: NCCCNc1ccc(Nc2nc(NCc3ccc(N)cc3)nc(OCC(F)(F)F)n2)cn1.NCCCNc1ncc(Nc2nc(NCc3ccc(N)cc3)nc(OCC(F)(F)F)n2)cn1.O=C1NCCCNc2ccc(cn2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)NC(=O)NCN1.O=C1NCCCNc2ncc(cn2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)NC(=O)NCN1.O=C=NCN=C=O.O=C=NCN=C=O
• InChI: InChI=1S/C23H26F3N11O3.C22H25F3N12O3.C20H24F3N9O.C19H23F3N10O.2C3H2N2O2/c24-23(25,26)12-40-22-36-18-30-10-14-2-4-15(5-3-14)34-21(39)32-13-31-20(38)28-9-1-8-27-17-7-6-16(11-29-17)33-19(35-18)37-22;23-22(24,25)11-40-21-36-17-28-8-13-2-4-14(5-3-13)34-20(39)32-12-31-19(38)27-7-1-6-26-16-29-9-15(10-30-16)33-18(35-17)37-21;21-20(22,23)12-33-19-31-17(28-10-13-2-4-14(25)5-3-13)30-18(32-19)29-15-6-7-16(27-11-15)26-9-1-8-24;20-19(21,22)11-33-18-31-16(26-8-12-2-4-13(24)5-3-12)30-17(32-18)29-14-9-27-15(28-10-14)25-7-1-6-23;2*6-2-4-1-5-3-7/h2-7,11H,1,8-10,12-13H2,(H,27,29)(H2,28,31,38)(H2,32,34,39)(H2,30,33,35,36,37);2-5,9-10H,1,6-8,11-12H2,(H,26,29,30)(H2,27,31,38)(H2,32,34,39)(H2,28,33,35,36,37);2-7,11H,1,8-10,12,24-25H2,(H,26,27)(H2,28,29,30,31,32);2-5,9-10H,1,6-8,11,23-24H2,(H,25,27,28)(H2,26,29,30,31,32);2*1H2
• InChIKey: LPNQGQDVFNFTBG-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 799.62 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 50
• Rotatable Bonds: 30
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2248.09
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione?

The IUPAC name of 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione (CID 159419099) is 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione.

What is the SMILES notation for 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione?

The canonical SMILES for 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione is NCCCNc1ccc(Nc2nc(NCc3ccc(N)cc3)nc(OCC(F)(F)F)n2)cn1.NCCCNc1ncc(Nc2nc(NCc3ccc(N)cc3)nc(OCC(F)(F)F)n2)cn1.O=C1NCCCNc2ccc(cn2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)NC(=O)NCN1.O=C1NCCCNc2ncc(cn2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)NC(=O)NCN1.O=C=NCN=C=O.O=C=NCN=C=O.

What is the InChIKey of 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione?

The InChIKey is LPNQGQDVFNFTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N11O3.C22H25F3N12O3.C20H24F3N9O.C19H23F3N10O.2C3H2N2O2/c24-23(25,26)12-40-22-36-18-30-10-14-2-4-15(5-3-14)34-21(39)32-13-31-20(38)28-9-1-8-27-17-7-6-16(11-29-17)33-19(35-18)37-22;23-22(24,25)11-40-21-36-17-28-8-13-2-4-14(5-3-13)34-20(39)32-12-31-19(38)27-7-1-6-26-16-29-9-15(10-30-16)33-18(35-17)37-21;21-20(22,23)12-33-19-31-17(28-10-13-2-4-14(25)5-3-13)30-18(32-19)29-15-6-7-16(27-11-15)26-9-1-8-24;20-19(21,22)11-33-18-31-16(26-8-12-2-4-13(24)5-3-12)30-17(32-18)29-14-9-27-15(28-10-14)25-7-1-6-23;2*6-2-4-1-5-3-7/h2-7,11H,1,8-10,12-13H2,(H,27,29)(H2,28,31,38)(H2,32,34,39)(H2,30,33,35,36,37);2-5,9-10H,1,6-8,11-12H2,(H,26,29,30)(H2,27,31,38)(H2,32,34,39)(H2,28,33,35,36,37);2-7,11H,1,8-10,12,24-25H2,(H,26,27)(H2,28,29,30,31,32);2-5,9-10H,1,6-8,11,23-24H2,(H,25,27,28)(H2,26,29,30,31,32);2*1H2.

What are the key properties of 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione?

4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione has a molecular weight of 2248.09 g/mol, XLogP of 9.35, 30 rotatable bonds, 24 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;4-N-[(4-aminophenyl)methyl]-2-N-[2-(3-aminopropylamino)pyrimidin-5-yl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;bis(diisocyanatomethane);5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,29,32-dodecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(28),3,5,7(32),10(31),11,13(30),25(29),26-nonaene-15,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,16,18,20,24,26,32-undecazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-15,19-dione is sourced from PubChem (CID 159419099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).