6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

C24H23FN8O2 — CID 3499784

IUPAC6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=[N+]([O-])c1c(N2CCN(c3ccccn3)CC2)ncnc1N1CCc2[nH]c3c(F)cccc3c2C1
InChIInChI=1S/C24H23FN8O2/c25-18-5-3-4-16-17-14-32(9-7-19(17)29-21(16)18)24-22(33(34)35)23(27-15-28-24)31-12-10-30(11-13-31)20-6-1-2-8-26-20/h1-6,8,15,29H,7,9-14H2
InChIKeyZOYVTGXFTFXPIY-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.29
Rot. Bonds4

About 6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 3499784) has the molecular formula C24H23FN8O2 and a molecular weight of 474.50 g/mol. Its IUPAC name is 6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID3499784
Molecular FormulaC24H23FN8O2
Molecular Weight474.50 g/mol
Exact Mass474.19
IUPAC Name6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=[N+]([O-])c1c(N2CCN(c3ccccn3)CC2)ncnc1N1CCc2[nH]c3c(F)cccc3c2C1
InChIInChI=1S/C24H23FN8O2/c25-18-5-3-4-16-17-14-32(9-7-19(17)29-21(16)18)24-22(33(34)35)23(27-15-28-24)31-12-10-30(11-13-31)20-6-1-2-8-26-20/h1-6,8,15,29H,7,9-14H2
InChIKeyZOYVTGXFTFXPIY-UHFFFAOYSA-N
XLogP3.29
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 3499784) is 6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is O=[N+]([O-])c1c(N2CCN(c3ccccn3)CC2)ncnc1N1CCc2[nH]c3c(F)cccc3c2C1.
What is the InChIKey of 6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is ZOYVTGXFTFXPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O2/c25-18-5-3-4-16-17-14-32(9-7-19(17)29-21(16)18)24-22(33(34)35)23(27-15-28-24)31-12-10-30(11-13-31)20-6-1-2-8-26-20/h1-6,8,15,29H,7,9-14H2.
What are the key properties of 6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 474.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 3499784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).