4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate

C107H147F12N27O20S2 — CID 162247807

IUPAC4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate
SMILESCC(=O)N(C)C1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.CC(=O)N(C)C1CCNC1.CCN(C(C)C)C(C)C.CS(=O)(=O)OC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.N#CC1CCC(O)CC1.N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].NCC1CCC(O)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(O)CC1
InChIInChI=1S/C26H34F3N7O4.C20H24F3N5O6S.C19H22F3N5O4.C13H8F3N5O3S.C8H19N.C7H14N2O.C7H15NO.C7H11NO/c1-17(37)34(2)21-11-12-35(16-21)20-9-7-18(8-10-20)13-30-24-22(36(38)39)15-32-25(33-24)31-14-19-5-3-4-6-23(19)40-26(27,28)29;1-35(31,32)34-15-8-6-13(7-9-15)10-24-18-16(28(29)30)12-26-19(27-18)25-11-14-4-2-3-5-17(14)33-20(21,22)23;20-19(21,22)31-16-4-2-1-3-13(16)10-24-18-25-11-15(27(29)30)17(26-18)23-9-12-5-7-14(28)8-6-12;14-13(15,16)24-10-4-2-1-3-8(10)5-18-12-19-6-9(21(22)23)11(20-12)25-7-17;1-6-9(7(2)3)8(4)5;1-6(10)9(2)7-3-4-8-5-7;2*8-5-6-1-3-7(9)4-2-6/h3-6,15,18,20-21H,7-14,16H2,1-2H3,(H2,30,31,32,33);2-5,12-13,15H,6-11H2,1H3,(H2,24,25,26,27);1-4,11-12,14,28H,5-10H2,(H2,23,24,25,26);1-4,6H,5H2,(H,18,19,20);7-8H,6H2,1-5H3;7-8H,3-5H2,1-2H3;6-7,9H,1-5,8H2;6-7,9H,1-4H2
InChIKeyZXOPBLHMXNJDCK-UHFFFAOYSA-N
MW2423.63 g/mol
LogP19.10
Rot. Bonds39

About 4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate

4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate (PubChem CID 162247807) has the molecular formula C107H147F12N27O20S2 and a molecular weight of 2423.63 g/mol. Its IUPAC name is 4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate.

Molecular Properties

Compound Name4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate
PubChem CID162247807
Molecular FormulaC107H147F12N27O20S2
Molecular Weight2423.63 g/mol
Exact Mass2422.06
IUPAC Name4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate
SMILESCC(=O)N(C)C1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.CC(=O)N(C)C1CCNC1.CCN(C(C)C)C(C)C.CS(=O)(=O)OC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.N#CC1CCC(O)CC1.N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].NCC1CCC(O)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(O)CC1
InChIInChI=1S/C26H34F3N7O4.C20H24F3N5O6S.C19H22F3N5O4.C13H8F3N5O3S.C8H19N.C7H14N2O.C7H15NO.C7H11NO/c1-17(37)34(2)21-11-12-35(16-21)20-9-7-18(8-10-20)13-30-24-22(36(38)39)15-32-25(33-24)31-14-19-5-3-4-6-23(19)40-26(27,28)29;1-35(31,32)34-15-8-6-13(7-9-15)10-24-18-16(28(29)30)12-26-19(27-18)25-11-14-4-2-3-5-17(14)33-20(21,22)23;20-19(21,22)31-16-4-2-1-3-13(16)10-24-18-25-11-15(27(29)30)17(26-18)23-9-12-5-7-14(28)8-6-12;14-13(15,16)24-10-4-2-1-3-8(10)5-18-12-19-6-9(21(22)23)11(20-12)25-7-17;1-6-9(7(2)3)8(4)5;1-6(10)9(2)7-3-4-8-5-7;2*8-5-6-1-3-7(9)4-2-6/h3-6,15,18,20-21H,7-14,16H2,1-2H3,(H2,30,31,32,33);2-5,12-13,15H,6-11H2,1H3,(H2,24,25,26,27);1-4,11-12,14,28H,5-10H2,(H2,23,24,25,26);1-4,6H,5H2,(H,18,19,20);7-8H,6H2,1-5H3;7-8H,3-5H2,1-2H3;6-7,9H,1-5,8H2;6-7,9H,1-4H2
InChIKeyZXOPBLHMXNJDCK-UHFFFAOYSA-N
XLogP19.10
TPSA633.60 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds39
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002423.63
LogP ≤ 519.10
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate?
The IUPAC name of 4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate (CID 162247807) is 4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate.
What is the SMILES notation for 4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate?
The canonical SMILES for 4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate is CC(=O)N(C)C1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.CC(=O)N(C)C1CCNC1.CCN(C(C)C)C(C)C.CS(=O)(=O)OC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.N#CC1CCC(O)CC1.N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].NCC1CCC(O)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(O)CC1.
What is the InChIKey of 4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate?
The InChIKey is ZXOPBLHMXNJDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O4.C20H24F3N5O6S.C19H22F3N5O4.C13H8F3N5O3S.C8H19N.C7H14N2O.C7H15NO.C7H11NO/c1-17(37)34(2)21-11-12-35(16-21)20-9-7-18(8-10-20)13-30-24-22(36(38)39)15-32-25(33-24)31-14-19-5-3-4-6-23(19)40-26(27,28)29;1-35(31,32)34-15-8-6-13(7-9-15)10-24-18-16(28(29)30)12-26-19(27-18)25-11-14-4-2-3-5-17(14)33-20(21,22)23;20-19(21,22)31-16-4-2-1-3-13(16)10-24-18-25-11-15(27(29)30)17(26-18)23-9-12-5-7-14(28)8-6-12;14-13(15,16)24-10-4-2-1-3-8(10)5-18-12-19-6-9(21(22)23)11(20-12)25-7-17;1-6-9(7(2)3)8(4)5;1-6(10)9(2)7-3-4-8-5-7;2*8-5-6-1-3-7(9)4-2-6/h3-6,15,18,20-21H,7-14,16H2,1-2H3,(H2,30,31,32,33);2-5,12-13,15H,6-11H2,1H3,(H2,24,25,26,27);1-4,11-12,14,28H,5-10H2,(H2,23,24,25,26);1-4,6H,5H2,(H,18,19,20);7-8H,6H2,1-5H3;7-8H,3-5H2,1-2H3;6-7,9H,1-5,8H2;6-7,9H,1-4H2.
What are the key properties of 4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate?
4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate has a molecular weight of 2423.63 g/mol, XLogP of 19.10, 39 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)cyclohexan-1-ol;N-ethyl-N-propan-2-ylpropan-2-amine;4-hydroxycyclohexane-1-carbonitrile;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide;N-methyl-N-pyrrolidin-3-ylacetamide;4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol;[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl] methanesulfonate;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate is sourced from PubChem (CID 162247807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).