5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline

C17H21ClFN5 — CID 169052114

IUPAC5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccnc(Cl)n3)cc2N)C[C@H](C)N1C
InChIInChI=1S/C17H21ClFN5/c1-10-8-24(9-11(2)23(10)3)16-7-13(19)12(6-14(16)20)15-4-5-21-17(18)22-15/h4-7,10-11H,8-9,20H2,1-3H3/t10-,11+
InChIKeyFXNOEYDRIJSPAS-PHIMTYICSA-N
MW349.84 g/mol
LogP3.05
Rot. Bonds2

About 5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline

5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline (PubChem CID 169052114) has the molecular formula C17H21ClFN5 and a molecular weight of 349.84 g/mol. Its IUPAC name is 5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline.

Molecular Properties

Compound Name5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
PubChem CID169052114
Molecular FormulaC17H21ClFN5
Molecular Weight349.84 g/mol
Exact Mass349.15
IUPAC Name5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccnc(Cl)n3)cc2N)C[C@H](C)N1C
InChIInChI=1S/C17H21ClFN5/c1-10-8-24(9-11(2)23(10)3)16-7-13(19)12(6-14(16)20)15-4-5-21-17(18)22-15/h4-7,10-11H,8-9,20H2,1-3H3/t10-,11+
InChIKeyFXNOEYDRIJSPAS-PHIMTYICSA-N
XLogP3.05
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline?
The IUPAC name of 5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline (CID 169052114) is 5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline.
What is the SMILES notation for 5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline?
The canonical SMILES for 5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline is C[C@@H]1CN(c2cc(F)c(-c3ccnc(Cl)n3)cc2N)C[C@H](C)N1C.
What is the InChIKey of 5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline?
The InChIKey is FXNOEYDRIJSPAS-PHIMTYICSA-N. The full InChI is InChI=1S/C17H21ClFN5/c1-10-8-24(9-11(2)23(10)3)16-7-13(19)12(6-14(16)20)15-4-5-21-17(18)22-15/h4-7,10-11H,8-9,20H2,1-3H3/t10-,11+.
What are the key properties of 5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline?
5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline has a molecular weight of 349.84 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline is sourced from PubChem (CID 169052114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).