3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline

C24H23F2N5O — CID 161072061

IUPAC3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline
SMILESCC1=Cc2c(ccc(Oc3cc(N4CCN(c5ccc(N)cc5F)CC4)ncn3)c2F)C1
InChIInChI=1S/C24H23F2N5O/c1-15-10-16-2-5-21(24(26)18(16)11-15)32-23-13-22(28-14-29-23)31-8-6-30(7-9-31)20-4-3-17(27)12-19(20)25/h2-5,11-14H,6-10,27H2,1H3
InChIKeyUEUDARGQACLMIO-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.42
Rot. Bonds4

About 3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline

3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline (PubChem CID 161072061) has the molecular formula C24H23F2N5O and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline
PubChem CID161072061
Molecular FormulaC24H23F2N5O
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline
SMILESCC1=Cc2c(ccc(Oc3cc(N4CCN(c5ccc(N)cc5F)CC4)ncn3)c2F)C1
InChIInChI=1S/C24H23F2N5O/c1-15-10-16-2-5-21(24(26)18(16)11-15)32-23-13-22(28-14-29-23)31-8-6-30(7-9-31)20-4-3-17(27)12-19(20)25/h2-5,11-14H,6-10,27H2,1H3
InChIKeyUEUDARGQACLMIO-UHFFFAOYSA-N
XLogP4.42
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline?
The IUPAC name of 3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline (CID 161072061) is 3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline?
The canonical SMILES for 3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline is CC1=Cc2c(ccc(Oc3cc(N4CCN(c5ccc(N)cc5F)CC4)ncn3)c2F)C1.
What is the InChIKey of 3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline?
The InChIKey is UEUDARGQACLMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O/c1-15-10-16-2-5-21(24(26)18(16)11-15)32-23-13-22(28-14-29-23)31-8-6-30(7-9-31)20-4-3-17(27)12-19(20)25/h2-5,11-14H,6-10,27H2,1H3.
What are the key properties of 3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline?
3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline has a molecular weight of 435.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline is sourced from PubChem (CID 161072061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).