4-N-[[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]benzamide;oxolane

C55H68F6N14O8 — CID 158517674

IUPAC4-N-[[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]benzamide;oxolane
SMILESC1CCOC1.NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=C(NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1)c1ccccc1
InChIInChI=1S/C29H32F3N7O4.C22H28F3N7O3.C4H8O/c30-29(31,32)43-25-9-5-4-8-21(25)15-34-28-35-16-24(39(41)42)26(37-28)33-14-19-10-12-23(13-11-19)38-17-22(18-38)36-27(40)20-6-2-1-3-7-20;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;1-2-4-5-3-1/h1-9,16,19,22-23H,10-15,17-18H2,(H,36,40)(H2,33,34,35,37);1-4,11,14,16-17H,5-10,12-13,26H2,(H2,27,28,29,30);1-4H2
InChIKeyHLVFKTFVJBXDHT-UHFFFAOYSA-N
MW1167.23 g/mol
LogP9.29
Rot. Bonds20

About 4-N-[[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]benzamide;oxolane

4-N-[[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]benzamide;oxolane (PubChem CID 158517674) has the molecular formula C55H68F6N14O8 and a molecular weight of 1167.23 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;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide;oxolane.

Molecular Properties

Compound Name4-N-[[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]benzamide;oxolane
PubChem CID158517674
Molecular FormulaC55H68F6N14O8
Molecular Weight1167.23 g/mol
Exact Mass1166.52
IUPAC Name4-N-[[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]benzamide;oxolane
SMILESC1CCOC1.NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=C(NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1)c1ccccc1
InChIInChI=1S/C29H32F3N7O4.C22H28F3N7O3.C4H8O/c30-29(31,32)43-25-9-5-4-8-21(25)15-34-28-35-16-24(39(41)42)26(37-28)33-14-19-10-12-23(13-11-19)38-17-22(18-38)36-27(40)20-6-2-1-3-7-20;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;1-2-4-5-3-1/h1-9,16,19,22-23H,10-15,17-18H2,(H,36,40)(H2,33,34,35,37);1-4,11,14,16-17H,5-10,12-13,26H2,(H2,27,28,29,30);1-4H2
InChIKeyHLVFKTFVJBXDHT-UHFFFAOYSA-N
XLogP9.29
TPSA275.25 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001167.23
LogP ≤ 59.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide;oxolane 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;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide;oxolane?
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;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide;oxolane (CID 158517674) is 4-N-[[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]benzamide;oxolane.
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;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide;oxolane?
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;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide;oxolane is C1CCOC1.NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.O=C(NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1)c1ccccc1.
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;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide;oxolane?
The InChIKey is HLVFKTFVJBXDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O4.C22H28F3N7O3.C4H8O/c30-29(31,32)43-25-9-5-4-8-21(25)15-34-28-35-16-24(39(41)42)26(37-28)33-14-19-10-12-23(13-11-19)38-17-22(18-38)36-27(40)20-6-2-1-3-7-20;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;1-2-4-5-3-1/h1-9,16,19,22-23H,10-15,17-18H2,(H,36,40)(H2,33,34,35,37);1-4,11,14,16-17H,5-10,12-13,26H2,(H2,27,28,29,30);1-4H2.
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;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide;oxolane?
4-N-[[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]benzamide;oxolane has a molecular weight of 1167.23 g/mol, XLogP of 9.29, 20 rotatable bonds, 6 hydrogen bond donors, and 19 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;N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide;oxolane is sourced from PubChem (CID 158517674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).