4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol

C95H124F12N26O14 — CID 159363039

IUPAC4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol
SMILESCN1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCC(O)CC2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC(O)C2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCNCC2)CC1
InChIInChI=1S/C24H32F3N7O3.2C24H31F3N6O4.C23H30F3N7O3/c1-32-10-12-33(13-11-32)19-8-6-17(7-9-19)14-28-22-20(34(35)36)16-30-23(31-22)29-15-18-4-2-3-5-21(18)37-24(25,26)27;25-24(26,27)37-21-6-2-1-4-17(21)13-29-23-30-14-20(33(35)36)22(31-23)28-12-16-7-9-18(10-8-16)32-11-3-5-19(34)15-32;25-24(26,27)37-21-4-2-1-3-17(21)14-29-23-30-15-20(33(35)36)22(31-23)28-13-16-5-7-18(8-6-16)32-11-9-19(34)10-12-32;24-23(25,26)36-20-4-2-1-3-17(20)14-29-22-30-15-19(33(34)35)21(31-22)28-13-16-5-7-18(8-6-16)32-11-9-27-10-12-32/h2-5,16-17,19H,6-15H2,1H3,(H2,28,29,30,31);1-2,4,6,14,16,18-19,34H,3,5,7-13,15H2,(H2,28,29,30,31);1-4,15-16,18-19,34H,5-14H2,(H2,28,29,30,31);1-4,15-16,18,27H,5-14H2,(H2,28,29,30,31)
InChIKeyLITWDQSWWIEVLN-UHFFFAOYSA-N
MW2082.18 g/mol
LogP16.53
Rot. Bonds36

About 4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol

4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol (PubChem CID 159363039) has the molecular formula C95H124F12N26O14 and a molecular weight of 2082.18 g/mol. Its IUPAC name is 4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol.

Molecular Properties

Compound Name4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol
PubChem CID159363039
Molecular FormulaC95H124F12N26O14
Molecular Weight2082.18 g/mol
Exact Mass2080.96
IUPAC Name4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol
SMILESCN1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCC(O)CC2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC(O)C2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCNCC2)CC1
InChIInChI=1S/C24H32F3N7O3.2C24H31F3N6O4.C23H30F3N7O3/c1-32-10-12-33(13-11-32)19-8-6-17(7-9-19)14-28-22-20(34(35)36)16-30-23(31-22)29-15-18-4-2-3-5-21(18)37-24(25,26)27;25-24(26,27)37-21-6-2-1-4-17(21)13-29-23-30-14-20(33(35)36)22(31-23)28-12-16-7-9-18(10-8-16)32-11-3-5-19(34)15-32;25-24(26,27)37-21-4-2-1-3-17(21)14-29-23-30-15-20(33(35)36)22(31-23)28-13-16-5-7-18(8-6-16)32-11-9-19(34)10-12-32;24-23(25,26)36-20-4-2-1-3-17(20)14-29-22-30-15-19(33(34)35)21(31-22)28-13-16-5-7-18(8-6-16)32-11-9-27-10-12-32/h2-5,16-17,19H,6-15H2,1H3,(H2,28,29,30,31);1-2,4,6,14,16,18-19,34H,3,5,7-13,15H2,(H2,28,29,30,31);1-4,15-16,18-19,34H,5-14H2,(H2,28,29,30,31);1-4,15-16,18,27H,5-14H2,(H2,28,29,30,31)
InChIKeyLITWDQSWWIEVLN-UHFFFAOYSA-N
XLogP16.53
TPSA477.53 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002082.18
LogP ≤ 516.53
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol with MolForge

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Related Compounds

5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25167579
2-[[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol
CID 25167849
(1R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol
CID 25167984
(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol
CID 25167985
4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169188
N4-{[trans-4-(benzylamino)cyclohexyl]methyl}-5-nitro-N2-[2-(trifluoromethoxy)benzyl]pyrimidine-2,4-diamine
CID 25169189
4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169191
2-[[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol
CID 25169324
1-(trans-4-{[(5-Nitro-2-{[2-(trifluoromethoxy)benzyl]amino}pyrimidin-4-yl)amino]methyl}-cyclohexyl)azetidin-3-ol
CID 25169325
4-N-[[4-[(2-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169458
4-N-[[4-[(3-fluorophenyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169459
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol
CID 57885524

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol?
The IUPAC name of 4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol (CID 159363039) is 4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol.
What is the SMILES notation for 4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol?
The canonical SMILES for 4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol is CN1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCC(O)CC2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCCC(O)C2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCNCC2)CC1.
What is the InChIKey of 4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol?
The InChIKey is LITWDQSWWIEVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N7O3.2C24H31F3N6O4.C23H30F3N7O3/c1-32-10-12-33(13-11-32)19-8-6-17(7-9-19)14-28-22-20(34(35)36)16-30-23(31-22)29-15-18-4-2-3-5-21(18)37-24(25,26)27;25-24(26,27)37-21-6-2-1-4-17(21)13-29-23-30-14-20(33(35)36)22(31-23)28-12-16-7-9-18(10-8-16)32-11-3-5-19(34)15-32;25-24(26,27)37-21-4-2-1-3-17(21)14-29-23-30-15-20(33(35)36)22(31-23)28-13-16-5-7-18(8-6-16)32-11-9-19(34)10-12-32;24-23(25,26)36-20-4-2-1-3-17(20)14-29-22-30-15-19(33(34)35)21(31-22)28-13-16-5-7-18(8-6-16)32-11-9-27-10-12-32/h2-5,16-17,19H,6-15H2,1H3,(H2,28,29,30,31);1-2,4,6,14,16,18-19,34H,3,5,7-13,15H2,(H2,28,29,30,31);1-4,15-16,18-19,34H,5-14H2,(H2,28,29,30,31);1-4,15-16,18,27H,5-14H2,(H2,28,29,30,31).
What are the key properties of 4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol?
4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol has a molecular weight of 2082.18 g/mol, XLogP of 16.53, 36 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperidin-4-ol is sourced from PubChem (CID 159363039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).