2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone

C26H28F3N7O4 — CID 59845674

IUPAC2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone
SMILESO=C(CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1cccnc1
InChIInChI=1S/C26H28F3N7O4/c27-26(28,29)40-23-6-2-1-4-19(23)14-33-25-34-15-21(36(38)39)24(35-25)32-12-17-7-9-20(10-8-17)31-16-22(37)18-5-3-11-30-13-18/h1-6,11,13,15,17,20,31H,7-10,12,14,16H2,(H2,32,33,34,35)
InChIKeyLMHSNMLHFQVKOX-UHFFFAOYSA-N
MW559.55 g/mol
LogP4.73
Rot. Bonds12

About 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone

2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone (PubChem CID 59845674) has the molecular formula C26H28F3N7O4 and a molecular weight of 559.55 g/mol. Its IUPAC name is 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone.

Molecular Properties

Compound Name2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone
PubChem CID59845674
Molecular FormulaC26H28F3N7O4
Molecular Weight559.55 g/mol
Exact Mass559.22
IUPAC Name2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone
SMILESO=C(CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1cccnc1
InChIInChI=1S/C26H28F3N7O4/c27-26(28,29)40-23-6-2-1-4-19(23)14-33-25-34-15-21(36(38)39)24(35-25)32-12-17-7-9-20(10-8-17)31-16-22(37)18-5-3-11-30-13-18/h1-6,11,13,15,17,20,31H,7-10,12,14,16H2,(H2,32,33,34,35)
InChIKeyLMHSNMLHFQVKOX-UHFFFAOYSA-N
XLogP4.73
TPSA144.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone?
The IUPAC name of 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone (CID 59845674) is 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone.
What is the SMILES notation for 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone?
The canonical SMILES for 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone is O=C(CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1cccnc1.
What is the InChIKey of 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone?
The InChIKey is LMHSNMLHFQVKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O4/c27-26(28,29)40-23-6-2-1-4-19(23)14-33-25-34-15-21(36(38)39)24(35-25)32-12-17-7-9-20(10-8-17)31-16-22(37)18-5-3-11-30-13-18/h1-6,11,13,15,17,20,31H,7-10,12,14,16H2,(H2,32,33,34,35).
What are the key properties of 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone?
2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone has a molecular weight of 559.55 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone is sourced from PubChem (CID 59845674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).