4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate

C90H109F13N24O14 — CID 158938581

IUPAC4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate
SMILESCC(=O)OC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=C1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.OC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3F)CC2)C1
InChIInChI=1S/C24H29F3N6O5.C22H27F4N5O2.C22H28F3N7O3.C22H25F3N6O4/c1-15(34)37-19-13-32(14-19)18-8-6-16(7-9-18)10-28-22-20(33(35)36)12-30-23(31-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27;23-18-11-29-21(28-10-15-3-1-2-4-19(15)33-22(24,25)26)30-20(18)27-9-14-5-7-16(8-6-14)31-12-17(32)13-31;23-22(24,25)35-19-4-2-1-3-15(19)10-28-21-29-11-18(32(33)34)20(30-21)27-9-14-5-7-17(8-6-14)31-12-16(26)13-31;23-22(24,25)35-19-4-2-1-3-15(19)10-27-21-28-11-18(31(33)34)20(29-21)26-9-14-5-7-16(8-6-14)30-12-17(32)13-30/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H2,28,29,30,31);1-4,11,14,16-17,32H,5-10,12-13H2,(H2,27,28,29,30);1-4,11,14,16-17H,5-10,12-13,26H2,(H2,27,28,29,30);1-4,11,14,16H,5-10,12-13H2,(H2,26,27,28,29)
InChIKeyJJYOGEITTYWTGA-UHFFFAOYSA-N
MW1997.99 g/mol
LogP15.15
Rot. Bonds36

About 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate

4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate (PubChem CID 158938581) has the molecular formula C90H109F13N24O14 and a molecular weight of 1997.99 g/mol. Its IUPAC name is 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate.

Molecular Properties

Compound Name4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate
PubChem CID158938581
Molecular FormulaC90H109F13N24O14
Molecular Weight1997.99 g/mol
Exact Mass1996.83
IUPAC Name4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate
SMILESCC(=O)OC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=C1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.OC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3F)CC2)C1
InChIInChI=1S/C24H29F3N6O5.C22H27F4N5O2.C22H28F3N7O3.C22H25F3N6O4/c1-15(34)37-19-13-32(14-19)18-8-6-16(7-9-18)10-28-22-20(33(35)36)12-30-23(31-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27;23-18-11-29-21(28-10-15-3-1-2-4-19(15)33-22(24,25)26)30-20(18)27-9-14-5-7-16(8-6-14)31-12-17(32)13-31;23-22(24,25)35-19-4-2-1-3-15(19)10-28-21-29-11-18(32(33)34)20(30-21)27-9-14-5-7-17(8-6-14)31-12-16(26)13-31;23-22(24,25)35-19-4-2-1-3-15(19)10-27-21-28-11-18(31(33)34)20(29-21)26-9-14-5-7-16(8-6-14)30-12-17(32)13-30/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H2,28,29,30,31);1-4,11,14,16-17,32H,5-10,12-13H2,(H2,27,28,29,30);1-4,11,14,16-17H,5-10,12-13,26H2,(H2,27,28,29,30);1-4,11,14,16H,5-10,12-13H2,(H2,26,27,28,29)
InChIKeyJJYOGEITTYWTGA-UHFFFAOYSA-N
XLogP15.15
TPSA468.28 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds36
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001997.99
LogP ≤ 515.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

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-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate?
The IUPAC name of 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate (CID 158938581) is 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate.
What is the SMILES notation for 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate?
The canonical SMILES for 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate is CC(=O)OC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=C1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.OC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3F)CC2)C1.
What is the InChIKey of 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate?
The InChIKey is JJYOGEITTYWTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O5.C22H27F4N5O2.C22H28F3N7O3.C22H25F3N6O4/c1-15(34)37-19-13-32(14-19)18-8-6-16(7-9-18)10-28-22-20(33(35)36)12-30-23(31-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27;23-18-11-29-21(28-10-15-3-1-2-4-19(15)33-22(24,25)26)30-20(18)27-9-14-5-7-16(8-6-14)31-12-17(32)13-31;23-22(24,25)35-19-4-2-1-3-15(19)10-28-21-29-11-18(32(33)34)20(30-21)27-9-14-5-7-17(8-6-14)31-12-16(26)13-31;23-22(24,25)35-19-4-2-1-3-15(19)10-27-21-28-11-18(31(33)34)20(29-21)26-9-14-5-7-16(8-6-14)30-12-17(32)13-30/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H2,28,29,30,31);1-4,11,14,16-17,32H,5-10,12-13H2,(H2,27,28,29,30);1-4,11,14,16-17H,5-10,12-13,26H2,(H2,27,28,29,30);1-4,11,14,16H,5-10,12-13H2,(H2,26,27,28,29).
What are the key properties of 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate?
4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate has a molecular weight of 1997.99 g/mol, XLogP of 15.15, 36 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[[[5-fluoro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol;1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-one;[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl] acetate is sourced from PubChem (CID 158938581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).