6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide

C69H88F9N21O12S — CID 87692393

IUPAC6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide
SMILESCC(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.CS(=O)(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.Nc1nc(NCc2ccccc2OC(F)(F)F)nc(CC2CCC(N3CC(N)C3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C24H30F3N7O4.C23H30F3N7O5S.C22H28F3N7O3/c1-15(35)31-18-13-33(14-18)19-8-6-16(7-9-19)10-28-22-20(34(36)37)12-30-23(32-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27;1-39(36,37)31-17-13-32(14-17)18-8-6-15(7-9-18)10-27-21-19(33(34)35)12-29-22(30-21)28-11-16-4-2-3-5-20(16)38-23(24,25)26;23-22(24,25)35-18-4-2-1-3-14(18)10-28-21-29-17(19(32(33)34)20(27)30-21)9-13-5-7-16(8-6-13)31-11-15(26)12-31/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H,31,35)(H2,28,29,30,32);2-5,12,15,17-18,31H,6-11,13-14H2,1H3,(H2,27,28,29,30);1-4,13,15-16H,5-12,26H2,(H3,27,28,29,30)
InChIKeyOGEXJPJRTFOTQD-UHFFFAOYSA-N
MW1606.65 g/mol
LogP10.01
Rot. Bonds29

About 6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide

6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide (PubChem CID 87692393) has the molecular formula C69H88F9N21O12S and a molecular weight of 1606.65 g/mol. Its IUPAC name is 6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide
PubChem CID87692393
Molecular FormulaC69H88F9N21O12S
Molecular Weight1606.65 g/mol
Exact Mass1605.65
IUPAC Name6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide
SMILESCC(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.CS(=O)(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.Nc1nc(NCc2ccccc2OC(F)(F)F)nc(CC2CCC(N3CC(N)C3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C24H30F3N7O4.C23H30F3N7O5S.C22H28F3N7O3/c1-15(35)31-18-13-33(14-18)19-8-6-16(7-9-19)10-28-22-20(34(36)37)12-30-23(32-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27;1-39(36,37)31-17-13-32(14-17)18-8-6-15(7-9-18)10-27-21-19(33(34)35)12-29-22(30-21)28-11-16-4-2-3-5-20(16)38-23(24,25)26;23-22(24,25)35-18-4-2-1-3-14(18)10-28-21-29-17(19(32(33)34)20(27)30-21)9-13-5-7-16(8-6-13)31-11-15(26)12-31/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H,31,35)(H2,28,29,30,32);2-5,12,15,17-18,31H,6-11,13-14H2,1H3,(H2,27,28,29,30);1-4,13,15-16H,5-12,26H2,(H3,27,28,29,30)
InChIKeyOGEXJPJRTFOTQD-UHFFFAOYSA-N
XLogP10.01
TPSA431.63 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001606.65
LogP ≤ 510.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide?
The IUPAC name of 6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide (CID 87692393) is 6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide.
What is the SMILES notation for 6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide?
The canonical SMILES for 6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide is CC(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.CS(=O)(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.Nc1nc(NCc2ccccc2OC(F)(F)F)nc(CC2CCC(N3CC(N)C3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide?
The InChIKey is OGEXJPJRTFOTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O4.C23H30F3N7O5S.C22H28F3N7O3/c1-15(35)31-18-13-33(14-18)19-8-6-16(7-9-19)10-28-22-20(34(36)37)12-30-23(32-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27;1-39(36,37)31-17-13-32(14-17)18-8-6-15(7-9-18)10-27-21-19(33(34)35)12-29-22(30-21)28-11-16-4-2-3-5-20(16)38-23(24,25)26;23-22(24,25)35-18-4-2-1-3-14(18)10-28-21-29-17(19(32(33)34)20(27)30-21)9-13-5-7-16(8-6-13)31-11-15(26)12-31/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H,31,35)(H2,28,29,30,32);2-5,12,15,17-18,31H,6-11,13-14H2,1H3,(H2,27,28,29,30);1-4,13,15-16H,5-12,26H2,(H3,27,28,29,30).
What are the key properties of 6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide?
6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide has a molecular weight of 1606.65 g/mol, XLogP of 10.01, 29 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-aminoazetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 87692393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).