4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol

C88H117F12N25O15 — CID 157482995

IUPAC4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol
SMILESC[C@H](O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.C[C@H](O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NCCCNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCCCO)CC1
InChIInChI=1S/C22H30F3N7O3.3C22H29F3N6O4/c23-22(24,25)35-19-5-2-1-4-16(19)13-29-21-30-14-18(32(33)34)20(31-21)28-12-15-6-8-17(9-7-15)27-11-3-10-26;2*1-14(32)10-26-17-8-6-15(7-9-17)11-27-20-18(31(33)34)13-29-21(30-20)28-12-16-4-2-3-5-19(16)35-22(23,24)25;23-22(24,25)35-19-5-2-1-4-16(19)13-28-21-29-14-18(31(33)34)20(30-21)27-12-15-6-8-17(9-7-15)26-10-3-11-32/h1-2,4-5,14-15,17,27H,3,6-13,26H2,(H2,28,29,30,31);2*2-5,13-15,17,26,32H,6-12H2,1H3,(H2,27,28,29,30);1-2,4-5,14-15,17,26,32H,3,6-13H2,(H2,27,28,29,30)/t;2*14-,15?,17?;/m.00./s1
InChIKeyBWJLFTGQOFLHRV-MKQKYLARSA-N
MW1993.04 g/mol
LogP15.32
Rot. Bonds46

About 4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol

4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol (PubChem CID 157482995) has the molecular formula C88H117F12N25O15 and a molecular weight of 1993.04 g/mol. Its IUPAC name is 4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol.

Molecular Properties

Compound Name4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol
PubChem CID157482995
Molecular FormulaC88H117F12N25O15
Molecular Weight1993.04 g/mol
Exact Mass1991.90
IUPAC Name4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol
SMILESC[C@H](O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.C[C@H](O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NCCCNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCCCO)CC1
InChIInChI=1S/C22H30F3N7O3.3C22H29F3N6O4/c23-22(24,25)35-19-5-2-1-4-16(19)13-29-21-30-14-18(32(33)34)20(31-21)28-12-15-6-8-17(9-7-15)27-11-3-10-26;2*1-14(32)10-26-17-8-6-15(7-9-17)11-27-20-18(31(33)34)13-29-21(30-20)28-12-16-4-2-3-5-19(16)35-22(23,24)25;23-22(24,25)35-19-5-2-1-4-16(19)13-28-21-29-14-18(31(33)34)20(30-21)27-12-15-6-8-17(9-7-15)26-10-3-11-32/h1-2,4-5,14-15,17,27H,3,6-13,26H2,(H2,28,29,30,31);2*2-5,13-15,17,26,32H,6-12H2,1H3,(H2,27,28,29,30);1-2,4-5,14-15,17,26,32H,3,6-13H2,(H2,27,28,29,30)/t;2*14-,15?,17?;/m.00./s1
InChIKeyBWJLFTGQOFLHRV-MKQKYLARSA-N
XLogP15.32
TPSA543.67 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds46
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001993.04
LogP ≤ 515.32
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol with MolForge

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Related Compounds

N4-(4-amino-cyclohexylmethyl)-5-nitro-N2-(2-trifluoromethoxy-benzyl)-pyrimidine-2,4-diamine
CID 16202211
5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
CID 25167444
5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25167579
2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
CID 25167580
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-(dimethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169062
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
5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169190
4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169191

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol?
The IUPAC name of 4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol (CID 157482995) is 4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol.
What is the SMILES notation for 4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol?
The canonical SMILES for 4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol is C[C@H](O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.C[C@H](O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NCCCNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCCCO)CC1.
What is the InChIKey of 4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol?
The InChIKey is BWJLFTGQOFLHRV-MKQKYLARSA-N. The full InChI is InChI=1S/C22H30F3N7O3.3C22H29F3N6O4/c23-22(24,25)35-19-5-2-1-4-16(19)13-29-21-30-14-18(32(33)34)20(31-21)28-12-15-6-8-17(9-7-15)27-11-3-10-26;2*1-14(32)10-26-17-8-6-15(7-9-17)11-27-20-18(31(33)34)13-29-21(30-20)28-12-16-4-2-3-5-19(16)35-22(23,24)25;23-22(24,25)35-19-5-2-1-4-16(19)13-28-21-29-14-18(31(33)34)20(30-21)27-12-15-6-8-17(9-7-15)26-10-3-11-32/h1-2,4-5,14-15,17,27H,3,6-13,26H2,(H2,28,29,30,31);2*2-5,13-15,17,26,32H,6-12H2,1H3,(H2,27,28,29,30);1-2,4-5,14-15,17,26,32H,3,6-13H2,(H2,27,28,29,30)/t;2*14-,15?,17?;/m.00./s1.
What are the key properties of 4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol?
4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol has a molecular weight of 1993.04 g/mol, XLogP of 15.32, 46 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bis((2S)-1-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-2-ol);3-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol is sourced from PubChem (CID 157482995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).