1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol

C28H32F3N7O4 — CID 69347926

IUPAC1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol
SMILESO=[N+]([O-])c1cnc(N(Cc2cccnc2OCC(F)(F)F)c2ccccc2)nc1NCC1CCC(N2CC(O)C2)CC1
InChIInChI=1S/C28H32F3N7O4/c29-28(30,31)18-42-26-20(5-4-12-32-26)15-37(22-6-2-1-3-7-22)27-34-14-24(38(40)41)25(35-27)33-13-19-8-10-21(11-9-19)36-16-23(39)17-36/h1-7,12,14,19,21,23,39H,8-11,13,15-18H2,(H,33,34,35)
InChIKeyFQELLNKOTMLXHM-UHFFFAOYSA-N
MW587.60 g/mol
LogP4.71
Rot. Bonds11

About 1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol

1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol (PubChem CID 69347926) has the molecular formula C28H32F3N7O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is 1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol
PubChem CID69347926
Molecular FormulaC28H32F3N7O4
Molecular Weight587.60 g/mol
Exact Mass587.25
IUPAC Name1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol
SMILESO=[N+]([O-])c1cnc(N(Cc2cccnc2OCC(F)(F)F)c2ccccc2)nc1NCC1CCC(N2CC(O)C2)CC1
InChIInChI=1S/C28H32F3N7O4/c29-28(30,31)18-42-26-20(5-4-12-32-26)15-37(22-6-2-1-3-7-22)27-34-14-24(38(40)41)25(35-27)33-13-19-8-10-21(11-9-19)36-16-23(39)17-36/h1-7,12,14,19,21,23,39H,8-11,13,15-18H2,(H,33,34,35)
InChIKeyFQELLNKOTMLXHM-UHFFFAOYSA-N
XLogP4.71
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 54.71
H-Bond Donors ≤ 52
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 1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol?
The IUPAC name of 1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol (CID 69347926) is 1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol?
The canonical SMILES for 1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol is O=[N+]([O-])c1cnc(N(Cc2cccnc2OCC(F)(F)F)c2ccccc2)nc1NCC1CCC(N2CC(O)C2)CC1.
What is the InChIKey of 1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol?
The InChIKey is FQELLNKOTMLXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O4/c29-28(30,31)18-42-26-20(5-4-12-32-26)15-37(22-6-2-1-3-7-22)27-34-14-24(38(40)41)25(35-27)33-13-19-8-10-21(11-9-19)36-16-23(39)17-36/h1-7,12,14,19,21,23,39H,8-11,13,15-18H2,(H,33,34,35).
What are the key properties of 1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol?
1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol has a molecular weight of 587.60 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[5-nitro-2-[N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]anilino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol is sourced from PubChem (CID 69347926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).